Try beta.chemspider
- Double-bond stereo
(2Z)-7-Methyl-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl dimethylcarbamate
Cc1c(ccc2c1O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C2=O)OC(=O)N(C)C
InChI=1S/C22H23NO7/c1-12-15(30-22(25)23(2)3)8-7-14-19(24)16(29-20(12)14)9-13-10-17(26-4)21(28-6)18(11-13)27-5/h7-11H,1-6H3/b16-9-
OUXPUMKCKDDYRP-SXGWCWSVSA-N
CSID:1403627, http://www.chemspider.com/Chemical-Structure.1403627.html (accessed 00:47, Apr 30, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.63 (Adapted Stein & Brown method) Melting Pt (deg C): 219.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.8E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-008 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): 8.487 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.281E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -13.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2194 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9090 (months ) Biowin4 (Primary Survey Model) : 3.6626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4199 Biowin6 (MITI Non-Linear Model): 0.1242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0686 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): 1.56E-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 16.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 6.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.7798 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2764 Log Koc: 3.442 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.061E-005 L/mol-sec Kb Half-Life at pH 8: 717.616 years Kb Half-Life at pH 7: 7176.159 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.691 (BCF = 4.904) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 7.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.556E+012 hours (6.484E+010 days) Half-Life from Model Lake : 1.698E+013 hours (7.073E+011 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 4.38e-007 0.764 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
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