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3-(Benzylamino)propanenitrile
c1ccc(cc1)CNCCC#N
InChI=1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
MWTGBAURSCEGSL-UHFFFAOYSA-N
CSID:62919, http://www.chemspider.com/Chemical-Structure.62919.html (accessed 16:21, Jul 27, 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): 294.68 (Adapted Stein & Brown method) Melting Pt (deg C): 65.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00107 (Modified Grain method) Subcooled liquid VP: 0.00259 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): 4.809e+004 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.40E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.691E-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: -7.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2602 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8092 (weeks ) Biowin4 (Primary Survey Model) : 3.5995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4247 Biowin6 (MITI Non-Linear Model): 0.3068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7990 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): 0.345 Pa (0.00259 mm Hg) Log Koa (Koawin est ): 8.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E-006 Octanol/air (Koa) model: 9.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000314 Mackay model : 0.000694 Octanol/air (Koa) model: 0.00723 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7919 E-12 cm3/molecule-sec Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.677 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 641 Log Koc: 2.807 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 = 0.107 (BCF = 1.28) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 7.4E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.001E+006 hours (4.173E+004 days) Half-Life from Model Lake : 1.093E+007 hours (4.552E+005 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 0.0163 17.4 1000 Water 34.2 360 1000 Soil 65.7 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 609 hr
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