Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4R)-3-Benzyl-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
CN(C)CCN1c2cccc(c2C[C@H]([C@H](C1=O)Cc3ccccc3)c4ccc(cc4)OC)C(F)(F)F
InChI=1S/C29H31F3N2O2/c1-33(2)16-17-34-27-11-7-10-26(29(30,31)32)25(27)19-23(21-12-14-22(36-3)15-13-21)24(28(34)35)18-20-8-5-4-6-9-20/h4-15,23-24H,16-19H2,1-3H3/t23-,24+/m0/s1
IAWUNHZEGQUGDL-BJKOFHAPSA-N
CSID:18583346, http://www.chemspider.com/Chemical-Structure.18583346.html (accessed 22:04, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.85 (Adapted Stein & Brown method) Melting Pt (deg C): 245.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-012 (Modified Grain method) Subcooled liquid VP: 4.48E-010 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): 0.002825 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.233E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -11.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4196 Biowin2 (Non-Linear Model) : 0.0303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0192 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6507 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3860 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0278 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): 5.97E-008 Pa (4.48E-010 mm Hg) Log Koa (Koawin est ): 17.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.2 Octanol/air (Koa) model: 5.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.0639 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.886 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.078E+007 Log Koc: 7.033 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 = 4.192 (BCF = 1.557e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 2.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.459E+009 hours (2.275E+008 days) Half-Life from Model Lake : 5.955E+010 hours (2.481E+009 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.000726 3.77 1000 Water 0.901 4.32e+003 1000 Soil 56.1 8.64e+003 1000 Sediment 43 3.89e+004 0 Persistence Time: 1.37e+004 hr
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