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- Double-bond stereo
(3E)-2-Oxo-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)propyl [3-(trifluoromethyl)phenyl]acetate
CC\1(c2ccccc2N(/C1=C/C(=O)COC(=O)Cc3cccc(c3)C(F)(F)F)C)C
InChI=1S/C23H22F3NO3/c1-22(2)18-9-4-5-10-19(18)27(3)20(22)13-17(28)14-30-21(29)12-15-7-6-8-16(11-15)23(24,25)26/h4-11,13H,12,14H2,1-3H3/b20-13+
REQWTIVPDUFTDM-DEDYPNTBSA-N
CSID:1896271, http://www.chemspider.com/Chemical-Structure.1896271.html (accessed 23:59, Jul 1, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.90 (Adapted Stein & Brown method) Melting Pt (deg C): 189.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-009 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 0.02982 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.737E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -7.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1251 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3397 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6679 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0336 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9645 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): 6.59E-005 Pa (4.94E-007 mm Hg) Log Koa (Koawin est ): 13.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 4.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.622 Mackay model : 0.785 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.3208 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.047E+004 Log Koc: 4.484 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.349E+000 L/mol-sec Kb Half-Life at pH 8: 2.395 days Kb Half-Life at pH 7: 23.954 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.721 (BCF = 5259) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 7.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.574E+006 hours (6.558E+004 days) Half-Life from Model Lake : 1.717E+007 hours (7.154E+005 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.00244 3.83 1000 Water 1.62 4.32e+003 1000 Soil 63.9 8.64e+003 1000 Sediment 34.4 3.89e+004 0 Persistence Time: 1.14e+004 hr
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