Essay, 3 pages (750 words)

Vinyl chloroacetate c4h5clo2 structure

Subject: Others

Info

Published: December 8, 2021
Updated: June 22, 2022
Language: English
Downloads: 26

Table of Contents

Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):

Contents

Retention Index (Kovats):

Molecular Formula	C ₄ H ₅ ClO ₂
Average mass	120. 534 Da
Density	1. 2±0. 1 g/cm ³
Boiling Point	123. 7±23. 0 °C at 760 mmHg
Flash Point	39. 0±18. 1 °C
Molar Refractivity	26. 9±0. 3 cm ³
Polarizability	10. 7±0. 5 10 ^-24 cm ³
Surface Tension	29. 4±3. 0 dyne/cm
Molar Volume	104. 5±3. 0 cm ³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  136 °CAlfa Aesar
  136 °CAlfa AesarL09446
  37-38 °C / 16 mmHg (151. 5589-152. 8938 °C / 760 mmHg)LabNetworkLN00222863
- Experimental Flash Point:
  51 °CAlfa Aesar
  51 °CAlfa Aesar
  51 °F (10. 5556 °C)Alfa AesarL09446
  51 °CLabNetworkLN00222863
- Experimental Gravity:
  1. 19 g/mLAlfa AesarL09446
- Experimental Refraction Index:
  1. 4435Alfa AesarL09446

Miscellaneous

Safety:

10-23/24/25-34Alfa AesarL09446

26-36/37/39-45Alfa AesarL09446

6. 1Alfa AesarL09446

CORROSIVEAlfa AesarL09446

DangerAlfa AesarL09446

DANGER: POISON, FLAMMABLE, causes CNS injuryAlfa AesarL09446

H301-H311-H330-H314-H226Alfa AesarL09446

P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501aAlfa AesarL09446

Gas Chromatography
- Retention Index (Kovats):
  801 (estimated with error: 89)NIST Spectramainlib_340488, replib_229871, replib_261933

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1. 2±0. 1 g/cm ³
Boiling Point:	123. 7±23. 0 °C at 760 mmHg
Vapour Pressure:	13. 2±0. 2 mmHg at 25°C
Enthalpy of Vaporization:	36. 2±3. 0 kJ/mol
Flash Point:	39. 0±18. 1 °C
Index of Refraction:	1. 429
Molar Refractivity:	26. 9±0. 3 cm ³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	0. 96
ACD/LogD (pH 5. 5):	1. 06
ACD/BCF (pH 5. 5):	3. 74
ACD/KOC (pH 5. 5):	89. 46
ACD/LogD (pH 7. 4):	1. 06
ACD/BCF (pH 7. 4):	3. 74
ACD/KOC (pH 7. 4):	89. 46
Polar Surface Area:	26 Å ²
Polarizability:	10. 7±0. 5 10 ^-24 cm ³
Surface Tension:	29. 4±3. 0 dyne/cm
Molar Volume:	104. 5±3. 0 cm ³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 0. 98Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 139. 53 (Adapted Stein & Brown method)Melting Pt (deg C): -50. 01 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 6. 49 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1. 449e+004log Kow used: 0. 98 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 17313 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 4. 11E-004 atm-m3/moleGroup Method: 9. 09E-005 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 7. 104E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 0. 98 (KowWin est)Log Kaw used: -1. 775 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 2. 755Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 7530Biowin2 (Non-Linear Model) : 0. 9714Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 8998 (weeks )Biowin4 (Primary Survey Model) : 3. 8022 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 7664Biowin6 (MITI Non-Linear Model): 0. 7971Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 7987Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 796 Pa (5. 97 mm Hg)Log Koa (Koawin est ): 2. 755Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 77E-009 Octanol/air (Koa) model: 1. 4E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 36E-007 Mackay model : 3. 02E-007 Octanol/air (Koa) model: 1. 12E-008 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26. 4100 E-12 cm3/molecule-secHalf-Life = 0. 405 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 4. 860 HrsOzone Reaction: OVERALL Ozone Rate Constant = 0. 175000 E-17 cm3/molecule-secHalf-Life = 6. 549 Days (at 7E11 mol/cm3)Fraction sorbed to airborne particulates (phi): 2. 19E-007 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 11. 85Log Koc: 1. 074 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Total Kb for pH > 8 at 25 deg C : 4. 150E+001 L/mol-secKb Half-Life at pH 8: 4. 639 hours Kb Half-Life at pH 7: 1. 933 days Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 0. 500 (BCF = 3. 162)log Kow used: 0. 98 (estimated)Volatilization from Water: Henry LC: 9. 09E-005 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 8. 192 hoursHalf-Life from Model Lake : 181. 4 hours (7. 559 days)Removal In Wastewater Treatment: Total removal: 6. 31 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 72 percentTotal to Air: 4. 49 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 2. 56 9. 15 1000 Water 46. 6 360 1000 Soil 50. 7 720 1000 Sediment 0. 093 3. 24e+003 0 Persistence Time: 247 hr

Click to predict properties on the Chemicalize site

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):