- Double-bond stereo
2-[(1Z)-1,3-Dimethoxy-3-oxo-1-propen-2-yl]phenyl 4-[3-(trifluoromethyl)-3H-diaziren-3-yl]benzoate
CO/C=C(/c1ccccc1OC(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F)\C(=O)OC
InChI=1S/C20H15F3N2O5/c1-28-11-15(18(27)29-2)14-5-3-4-6-16(14)30-17(26)12-7-9-13(10-8-12)19(24-25-19)20(21,22)23/h3-11H,1-2H3/b15-11-
WSKBWXICMOMARL-PTNGSMBKSA-N
CSID:2301511, http://www.chemspider.com/Chemical-Structure.2301511.html (accessed 05:54, Apr 20, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.77 (Adapted Stein & Brown method) Melting Pt (deg C): 167.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-008 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 0.04644 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.764E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -6.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3978 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5166 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2088 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2972 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4078 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): 0.000124 Pa (9.33E-007 mm Hg) Log Koa (Koawin est ): 11.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0241 Octanol/air (Koa) model: 0.167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.3933 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.767 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1906 Log Koc: 3.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.996E-001 L/mol-sec Kb Half-Life at pH 8: 40.184 days Kb Half-Life at pH 7: 1.100 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.142 (BCF = 1385) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 3.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.42E+005 hours (1.425E+004 days) Half-Life from Model Lake : 3.731E+006 hours (1.555E+005 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.00604 1.78 1000 Water 3.55 4.32e+003 1000 Soil 79.6 8.64e+003 1000 Sediment 16.9 3.89e+004 0 Persistence Time: 7.38e+003 hr
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