Try beta.chemspider
1-{1-[4-(Difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1-oxo-2-propanyl 3-(3,4-dimethoxyphenyl)acrylate
Cc1cc(c(n1c2ccc(cc2)OC(F)F)C)C(=O)C(C)OC(=O)C=Cc3ccc(c(c3)OC)OC
InChI=1S/C27H27F2NO6/c1-16-14-22(17(2)30(16)20-8-10-21(11-9-20)36-27(28)29)26(32)18(3)35-25(31)13-7-19-6-12-23(33-4)24(15-19)34-5/h6-15,18,27H,1-5H3
VJNGJZCGFGEXKN-UHFFFAOYSA-N
CSID:2736849, http://www.chemspider.com/Chemical-Structure.2736849.html (accessed 22:53, May 9, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.02 (Adapted Stein & Brown method) Melting Pt (deg C): 239.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-012 (Modified Grain method) Subcooled liquid VP: 9.61E-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): 0.01618 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.889E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -14.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1958 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8890 (months ) Biowin4 (Primary Survey Model) : 3.4281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3689 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0744 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): 1.28E-007 Pa (9.61E-010 mm Hg) Log Koa (Koawin est ): 20.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 5.21E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.8637 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 208.5237 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.813E+005 Log Koc: 5.893 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.172E+000 L/mol-sec Kb Half-Life at pH 8: 2.529 days Kb Half-Life at pH 7: 25.286 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.652 (BCF = 448.5) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 3.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.128E+013 hours (1.72E+012 days) Half-Life from Model Lake : 4.503E+014 hours (1.876E+013 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 1.52e-007 1.19 1000 Water 4.3 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 32.8 1.3e+004 0 Persistence Time: 4.18e+003 hr
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