Try beta.chemspider
- 2 of 2 defined stereocentres
[(2-Oxo-2-{(1R,9S)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl}ethyl)sulfanyl]acetic acid
c1cc(cc(c1)C(F)(F)F)c2ccc3n(c2=O)C[C@H]4C[C@@H]3CN(C4)C(=O)CSCC(=O)O
InChI=1S/C22H21F3N2O4S/c23-22(24,25)16-3-1-2-14(7-16)17-4-5-18-15-6-13(9-27(18)21(17)31)8-26(10-15)19(28)11-32-12-20(29)30/h1-5,7,13,15H,6,8-12H2,(H,29,30)/t13-,15+/m0/s1
TWMCHZWQCIWSNW-DZGCQCFKSA-N
CSID:10117449, http://www.chemspider.com/Chemical-Structure.10117449.html (accessed 22:27, Apr 23, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.85 (Adapted Stein & Brown method) Melting Pt (deg C): 263.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-013 (Modified Grain method) Subcooled liquid VP: 4.33E-011 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): 3.188 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.041E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -16.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4980 Biowin2 (Non-Linear Model) : 0.0370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9115 (months ) Biowin4 (Primary Survey Model) : 3.6968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0588 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9908 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): 5.77E-009 Pa (4.33E-011 mm Hg) Log Koa (Koawin est ): 19.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 520 Octanol/air (Koa) model: 9.44E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.2049 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.423 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min 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 : 6.278E+004 Log Koc: 4.798 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 = 0.500 (BCF = 3.162) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 6.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.988E+015 hours (8.284E+013 days) Half-Life from Model Lake : 2.169E+016 hours (9.038E+014 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 1.2e-007 0.378 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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