- 2 of 2 defined stereocentres
N-{[(3S,4S)-4-Benzyl-3-pyrrolidinyl]methyl}-4-chloro-N-phenylaniline
C1[C@H]([C@@H](CN1)CN(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1
FCWGSUKXROLTNW-RTWAWAEBSA-N
CSID:9806985, http://www.chemspider.com/Chemical-Structure.9806985.html (accessed 02:25, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.45 (Adapted Stein & Brown method) Melting Pt (deg C): 205.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-010 (Modified Grain method) Subcooled liquid VP: 6.39E-008 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): 0.05642 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.839E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: -7.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6451 Biowin2 (Non-Linear Model) : 0.2147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8984 (months ) Biowin4 (Primary Survey Model) : 2.8351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2815 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6203 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): 8.52E-006 Pa (6.39E-008 mm Hg) Log Koa (Koawin est ): 14.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.352 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.3189 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.803 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.482E+006 Log Koc: 6.542 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 = 4.606 (BCF = 4.036e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 3.98E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.856E+006 hours (1.19E+005 days) Half-Life from Model Lake : 3.116E+007 hours (1.298E+006 days) Removal In Wastewater Treatment: Total removal: 93.79 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.00596 0.894 1000 Water 1.52 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 4.98e+003 hr
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