3-Oxo-3-phenylpropanenitrile
c1ccc(cc1)C(=O)CC#N
InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
ZJRCIQAMTAINCB-UHFFFAOYSA-N
CSID:58331, http://www.chemspider.com/Chemical-Structure.58331.html (accessed 00:21, Apr 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.83 Log Kow (Exper. database match) = 0.97 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.55 (Adapted Stein & Brown method) Melting Pt (deg C): 54.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00161 (Modified Grain method) MP (exp database): 80.5 deg C Subcooled liquid VP: 0.00545 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): 6422 log Kow used: 0.97 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28940 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.788E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (exp database) Log Kaw used: -6.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1204 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7955 (weeks ) Biowin4 (Primary Survey Model) : 3.5558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5602 Biowin6 (MITI Non-Linear Model): 0.6065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2112 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.727 Pa (0.00545 mm Hg) Log Koa (Koawin est ): 7.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E-006 Octanol/air (Koa) model: 1.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000149 Mackay model : 0.00033 Octanol/air (Koa) model: 0.0011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9106 E-12 cm3/molecule-sec Half-Life = 5.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 67.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.21 Log Koc: 1.494 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: 0.97 (expkow database) Volatilization from Water: Henry LC: 4.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.733E+005 hours (7222 days) Half-Life from Model Lake : 1.891E+006 hours (7.879E+004 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0903 134 1000 Water 34.9 360 1000 Soil 64.9 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 602 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.83 Log Kow (Exper. database match) = 0.97 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.55 (Adapted Stein & Brown method) Melting Pt (deg C): 54.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00161 (Modified Grain method) MP (exp database): 80.5 deg C Subcooled liquid VP: 0.00545 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): 6422 log Kow used: 0.97 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28940 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.788E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (exp database) Log Kaw used: -6.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1204 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7955 (weeks ) Biowin4 (Primary Survey Model) : 3.5558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5602 Biowin6 (MITI Non-Linear Model): 0.6065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2112 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.727 Pa (0.00545 mm Hg) Log Koa (Koawin est ): 7.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E-006 Octanol/air (Koa) model: 1.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000149 Mackay model : 0.00033 Octanol/air (Koa) model: 0.0011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9106 E-12 cm3/molecule-sec Half-Life = 5.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 67.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.21 Log Koc: 1.494 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: 0.97 (expkow database) Volatilization from Water: Henry LC: 4.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.733E+005 hours (7222 days) Half-Life from Model Lake : 1.891E+006 hours (7.879E+004 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0903 134 1000 Water 34.9 360 1000 Soil 64.9 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 602 hr
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