Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4S)-3-Hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
COc1ccc(cc1)[C@@H]2Cc3c(cccc3NC(=O)[C@@H]2O)C(F)(F)F
InChI=1S/C18H16F3NO3/c1-25-11-7-5-10(6-8-11)12-9-13-14(18(19,20)21)3-2-4-15(13)22-17(24)16(12)23/h2-8,12,16,23H,9H2,1H3,(H,22,24)/t12-,16+/m0/s1
ONMIAHGWZCQYQB-BLLLJJGKSA-N
CSID:170477, http://www.chemspider.com/Chemical-Structure.170477.html (accessed 13:07, Apr 26, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.75 (Adapted Stein & Brown method) Melting Pt (deg C): 207.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-012 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 12.04 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.843E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -8.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6700 Biowin2 (Non-Linear Model) : 0.3922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8078 (months ) Biowin4 (Primary Survey Model) : 3.3414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2070 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3323 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): 5.48E-008 Pa (4.11E-010 mm Hg) Log Koa (Koawin est ): 12.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.7 Octanol/air (Koa) model: 0.344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8549 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.799 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 : 1417 Log Koc: 3.151 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 = 1.738 (BCF = 54.64) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.254E+007 hours (1.772E+006 days) Half-Life from Model Lake : 4.64E+008 hours (1.933E+007 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.0884 5.6 1000 Water 13 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.491 1.3e+004 0 Persistence Time: 1.93e+003 hr
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