Try beta.chemspider
- 1 of 1 defined stereocentres
3,3-Diphenyl-N-[(2R)-1-phenyl-2-propanyl]-1-propanamine
C[C@H](Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3
InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3/t20-/m1/s1
IFFPICMESYHZPQ-HXUWFJFHSA-N
CSID:139713, http://www.chemspider.com/Chemical-Structure.139713.html (accessed 04:00, Apr 24, 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) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.13 (Adapted Stein & Brown method) Melting Pt (deg C): 155.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-006 (Modified Grain method) MP (exp database): 36.5 deg C Subcooled liquid VP: 1.36E-006 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): 0.5939 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (37 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018012 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.811E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -5.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2381 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4118 (weeks-months) Biowin4 (Primary Survey Model) : 3.2933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1284 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1601 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): 0.000181 Pa (1.36E-006 mm Hg) Log Koa (Koawin est ): 11.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0165 Octanol/air (Koa) model: 0.237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.374 Mackay model : 0.57 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.0880 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.496E+006 Log Koc: 6.929 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 = 3.943 (BCF = 8769) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 2.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.907E+004 hours (1628 days) Half-Life from Model Lake : 4.264E+005 hours (1.777E+004 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 0.0302 2.23 1000 Water 3.76 900 1000 Soil 38.7 1.8e+003 1000 Sediment 57.5 8.1e+003 0 Persistence Time: 2.68e+003 hr
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