N-Phenylpropanamide
CCC(=O)Nc1ccccc1
InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
ZTHRQJQJODGZHV-UHFFFAOYSA-N
CSID:11610, http://www.chemspider.com/Chemical-Structure.11610.html (accessed 00:35, 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) = 1.59 Log Kow (Exper. database match) = 1.61 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.97 (Adapted Stein & Brown method) Melting Pt (deg C): 92.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0178 (Modified Grain method) MP (exp database): 105.5 deg C BP (exp database): 222.2 deg C Subcooled liquid VP: 0.109 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): 3226 log Kow used: 1.61 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (exp database) Log Kaw used: -6.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0148 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8373 (weeks ) Biowin4 (Primary Survey Model) : 3.8428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4858 Biowin6 (MITI Non-Linear Model): 0.5385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0443 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): 14.5 Pa (0.109 mm Hg) Log Koa (Koawin est ): 8.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E-007 Octanol/air (Koa) model: 2.99E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.46E-006 Mackay model : 1.65E-005 Octanol/air (Koa) model: 0.00238 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6474 E-12 cm3/molecule-sec Half-Life = 0.784 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.63 Log Koc: 1.867 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 = 0.540 (BCF = 3.465) log Kow used: 1.61 (expkow database) Volatilization from Water: Henry LC: 8.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.732E+004 hours (3638 days) Half-Life from Model Lake : 9.527E+005 hours (3.969E+004 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.154 18.8 1000 Water 28.4 360 1000 Soil 71.4 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 629 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.59 Log Kow (Exper. database match) = 1.61 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.97 (Adapted Stein & Brown method) Melting Pt (deg C): 92.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0178 (Modified Grain method) MP (exp database): 105.5 deg C BP (exp database): 222.2 deg C Subcooled liquid VP: 0.109 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): 3226 log Kow used: 1.61 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (exp database) Log Kaw used: -6.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0148 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8373 (weeks ) Biowin4 (Primary Survey Model) : 3.8428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4858 Biowin6 (MITI Non-Linear Model): 0.5385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0443 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): 14.5 Pa (0.109 mm Hg) Log Koa (Koawin est ): 8.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E-007 Octanol/air (Koa) model: 2.99E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.46E-006 Mackay model : 1.65E-005 Octanol/air (Koa) model: 0.00238 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6474 E-12 cm3/molecule-sec Half-Life = 0.784 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.405 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.63 Log Koc: 1.867 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 = 0.540 (BCF = 3.465) log Kow used: 1.61 (expkow database) Volatilization from Water: Henry LC: 8.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.732E+004 hours (3638 days) Half-Life from Model Lake : 9.527E+005 hours (3.969E+004 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.154 18.8 1000 Water 28.4 360 1000 Soil 71.4 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 629 hr
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