Diethyl cyanophosphonate c5h10no3p structure

Contents

• Retention Index (Linear):

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

• Experimental Physico-chemical Properties

  • Experimental Boiling Point:

    104-105 °C / 19 mm (234. 8649-236. 18 °C / 760 mmHg)Alfa AesarL14107

    104-105 °C / 19 mmHg (234. 8649-236. 18 °C / 760 mmHg)SynQuest57748, 8177-1-X0

    104-105 C / 19 mmHg (234. 8649-236. 18 °C / 760 mmHg)(Literature)LabNetworkLN00848328

  • Experimental Flash Point:

    80 °CAlfa Aesar

    80 °F (26. 6667 °C)Alfa AesarL14107

    80 °CSynQuest57748, 8177-1-X0

    81 °CLabNetworkLN00848328

  • Experimental Gravity:

    1. 075 g/mLAlfa AesarL14107

    1. 075 g/mLSynQuest8177-1-X0

  • Experimental Refraction Index:

    1. 401Alfa AesarL14107

• Miscellaneous

  • Safety:

    26/27/28-34Alfa AesarL14107

    26-28-36/37/39-45Alfa AesarL14107

    8Alfa AesarL14107

    Corrosive/Very Toxic/Stench/Moisture Sensitive/Store under Argon/Keep ColdSynQuest57748, 8177-1-X0

    DangerAlfa AesarL14107

    DANGER: CORROSIVE, POISON, irritates skin and eyesAlfa AesarL14107

    H300-H310-H330-H314Alfa AesarL14107

    P280-P305+P351+P338-P304+P340-P309-P310-P302+P352Alfa AesarL14107

• Gas Chromatography

  • Retention Index (Linear):

    1046 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 2942587; Active phase: SE-54; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R. A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.)NIST Spectranist ri

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

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. 65Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 267. 71 (Adapted Stein & Brown method)Melting Pt (deg C): 29. 34 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 00975 (Modified Grain method)Subcooled liquid VP: 0. 0107 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1. 846e+004log Kow used: 0. 65 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1e+006 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersEsters (phosphate)Henrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 6. 95E-007 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 1. 134E-007 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 0. 65 (KowWin est)Log Kaw used: -4. 546 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 196Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 6699Biowin2 (Non-Linear Model) : 0. 6665Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 8387 (weeks )Biowin4 (Primary Survey Model) : 3. 6124 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3265Biowin6 (MITI Non-Linear Model): 0. 2166Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 7289Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 1. 43 Pa (0. 0107 mm Hg)Log Koa (Koawin est ): 5. 196Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2. 1E-006 Octanol/air (Koa) model: 3. 85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7. 59E-005 Mackay model : 0. 000168 Octanol/air (Koa) model: 3. 08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38. 6286 E-12 cm3/molecule-secHalf-Life = 0. 277 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 323 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 000122 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 26Log Koc: 1. 415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 0. 500 (BCF = 3. 162)log Kow used: 0. 65 (estimated)Volatilization from Water: Henry LC: 6. 95E-007 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 1077 hours (44. 88 days)Half-Life from Model Lake : 1. 186E+004 hours (494. 1 days)Removal In Wastewater Treatment: Total removal: 1. 90 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 77 percentTotal to Air: 0. 04 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 865 6. 65 1000 Water 45. 7 360 1000 Soil 53. 3 720 1000 Sediment 0. 0872 3. 24e+003 0 Persistence Time: 352 hr 

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