N-(2-Phenylethyl)formamide
c1ccc(cc1)CCNC=O
InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
NOOOMJZHMKSKBF-UHFFFAOYSA-N
CSID:124368, http://www.chemspider.com/Chemical-Structure.124368.html (accessed 14:58, Apr 19, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.24 (Adapted Stein & Brown method) Melting Pt (deg C): 96.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000165 (Modified Grain method) Subcooled liquid VP: 0.000821 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): 9627 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.364E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -6.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0694 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7624 (weeks ) Biowin4 (Primary Survey Model) : 3.7743 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4297 Biowin6 (MITI Non-Linear Model): 0.5025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0866 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.109 Pa (0.000821 mm Hg) Log Koa (Koawin est ): 7.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E-005 Octanol/air (Koa) model: 1.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000989 Mackay model : 0.00219 Octanol/air (Koa) model: 0.00149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1779 E-12 cm3/molecule-sec Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154 Log Koc: 2.188 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 = 0.112 (BCF = 1.293) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 3.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.986E+005 hours (8277 days) Half-Life from Model Lake : 2.167E+006 hours (9.03E+004 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0758 11.6 1000 Water 34.7 360 1000 Soil 65.2 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 590 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.24 (Adapted Stein & Brown method) Melting Pt (deg C): 96.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000165 (Modified Grain method) Subcooled liquid VP: 0.000821 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): 9627 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.364E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -6.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0694 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7624 (weeks ) Biowin4 (Primary Survey Model) : 3.7743 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4297 Biowin6 (MITI Non-Linear Model): 0.5025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0866 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.109 Pa (0.000821 mm Hg) Log Koa (Koawin est ): 7.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E-005 Octanol/air (Koa) model: 1.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000989 Mackay model : 0.00219 Octanol/air (Koa) model: 0.00149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1779 E-12 cm3/molecule-sec Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154 Log Koc: 2.188 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 = 0.112 (BCF = 1.293) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 3.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.986E+005 hours (8277 days) Half-Life from Model Lake : 2.167E+006 hours (9.03E+004 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0758 11.6 1000 Water 34.7 360 1000 Soil 65.2 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 590 hr
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