Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-phenyl-1-propanamine
C[C@@H](CNCCC1=CC(=C(C=C1)OC)OC)C2=CC=CC=C2
InChI=1S/C19H25NO2/c1-15(17-7-5-4-6-8-17)14-20-12-11-16-9-10-18(21-2)19(13-16)22-3/h4-10,13,15,20H,11-12,14H2,1-3H3/t15-/m0/s1
QBPDTUOJPLQZSD-HNNXBMFYSA-N
CSID:9510502, http://www.chemspider.com/Chemical-Structure.9510502.html (accessed 16:35, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.67 (Adapted Stein & Brown method) Melting Pt (deg C): 139.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-007 (Modified Grain method) Subcooled liquid VP: 1.4E-005 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): 65.91 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-010 atm-m3/mole Group Method: 1.04E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.798E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -7.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2601 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3180 (weeks-months) Biowin4 (Primary Survey Model) : 3.4811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3455 Biowin6 (MITI Non-Linear Model): 0.1492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4343 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): 0.00187 Pa (1.4E-005 mm Hg) Log Koa (Koawin est ): 11.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00161 Octanol/air (Koa) model: 0.0468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0549 Mackay model : 0.114 Octanol/air (Koa) model: 0.789 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.5766 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.307E+004 Log Koc: 4.800 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 = 2.259 (BCF = 181.5) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.742E+004 hours (4059 days) Half-Life from Model Lake : 1.063E+006 hours (4.429E+004 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0396 1.83 1000 Water 14.3 900 1000 Soil 83.3 1.8e+003 1000 Sediment 2.32 8.1e+003 0 Persistence Time: 1.37e+003 hr
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