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5-Amino-2-(1-pyrrolidinyl)benzonitrile
C1CCN(C1)C2=C(C=C(C=C2)N)C#N
InChI=1S/C11H13N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
FVSSHGNFKHGMDK-UHFFFAOYSA-N
CSID:8925412, http://www.chemspider.com/Chemical-Structure.8925412.html (accessed 23:20, Apr 26, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.23 (Adapted Stein & Brown method) Melting Pt (deg C): 121.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-005 (Modified Grain method) Subcooled liquid VP: 0.000191 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): 349.7 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 998.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.465E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -8.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5264 Biowin2 (Non-Linear Model) : 0.7035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3133 (weeks-months) Biowin4 (Primary Survey Model) : 3.1160 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0878 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2829 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): 0.0255 Pa (0.000191 mm Hg) Log Koa (Koawin est ): 10.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000118 Octanol/air (Koa) model: 0.00439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00424 Mackay model : 0.00934 Octanol/air (Koa) model: 0.26 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.8798 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 313.5 Log Koc: 2.496 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 = 1.010 (BCF = 10.23) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.529E+006 hours (1.471E+005 days) Half-Life from Model Lake : 3.85E+007 hours (1.604E+006 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.00202 4.44 1000 Water 19.5 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.52e+003 hr
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