Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-3-(5-Chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
COc1ccc(cc1[C@@]2(c3ccc(cc3NC2=O)C(F)(F)F)F)Cl
InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m1/s1
ULYONBAOIMCNEH-OAHLLOKOSA-N
CSID:571083, http://www.chemspider.com/Chemical-Structure.571083.html (accessed 11:53, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.79 (Adapted Stein & Brown method) Melting Pt (deg C): 184.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 8.31E-007 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): 0.6436 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.309E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -8.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0316 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3602 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1569 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9424 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): 0.000111 Pa (8.31E-007 mm Hg) Log Koa (Koawin est ): 12.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0271 Octanol/air (Koa) model: 1.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.494 Mackay model : 0.684 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6159 E-12 cm3/molecule-sec Half-Life = 1.008 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.155E+004 Log Koc: 4.333 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 = 2.839 (BCF = 689.6) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 1.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.047E+006 hours (3.353E+005 days) Half-Life from Model Lake : 8.778E+007 hours (3.658E+006 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.0005 24.2 1000 Water 3.47 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 6.72 3.89e+004 0 Persistence Time: 8.69e+003 hr
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