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- 1 of 1 defined stereocentres
N-({(2R)-1-[2-(Diphenylmethoxy)ethyl]-2-pyrrolidinyl}methyl)-3-phenyl-1-propanamine
C1C[C@@H](N(C1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3)CNCCCC4=CC=CC=C4
InChI=1S/C29H36N2O/c1-4-12-25(13-5-1)14-10-20-30-24-28-19-11-21-31(28)22-23-32-29(26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-9,12-13,15-18,28-30H,10-11,14,19-24H2/t28-/m1/s1
GHAOQDNUNJNCCJ-MUUNZHRXSA-N
CSID:8701965, http://www.chemspider.com/Chemical-Structure.8701965.html (accessed 02:47, May 18, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.86 (Adapted Stein & Brown method) Melting Pt (deg C): 225.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-011 (Modified Grain method) Subcooled liquid VP: 5.7E-009 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): 0.1332 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.727E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -11.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5836 Biowin2 (Non-Linear Model) : 0.1617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0041 (months ) Biowin4 (Primary Survey Model) : 2.9210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2366 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3750 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): 7.6E-007 Pa (5.7E-009 mm Hg) Log Koa (Koawin est ): 17.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95 Octanol/air (Koa) model: 5.87E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.3861 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.555E+007 Log Koc: 7.192 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 = 3.981 (BCF = 9561) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 1.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.855E+009 hours (4.106E+008 days) Half-Life from Model Lake : 1.075E+011 hours (4.479E+009 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 7.24e-005 1.06 1000 Water 2.22 1.44e+003 1000 Soil 49.1 2.88e+003 1000 Sediment 48.7 1.3e+004 0 Persistence Time: 5.34e+003 hr
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