Try beta.chemspider
3,8-Dioxo-12,13-epoxytrichothec-9-ene-4,15-diyl bis(2-methylacrylate)
CC1=CC2C(CC1=O)(C3(C(C(=O)C(C34CO4)O2)OC(=O)C(=C)C)C)COC(=O)C(=C)C
InChI=1S/C23H26O8/c1-11(2)19(26)28-9-22-8-14(24)13(5)7-15(22)30-18-16(25)17(31-20(27)12(3)4)21(22,6)23(18)10-29-23/h7,15,17-18H,1,3,8-10H2,2,4-6H3
QUNBFIXEWKNFLB-UHFFFAOYSA-N
CSID:383131, http://www.chemspider.com/Chemical-Structure.383131.html (accessed 23:27, Jul 6, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.13 (Adapted Stein & Brown method) Melting Pt (deg C): 197.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-009 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 1.923 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 341.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Methacrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.595E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -15.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3419 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8297 (months ) Biowin4 (Primary Survey Model) : 3.1604 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7191 Biowin6 (MITI Non-Linear Model): 0.1645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9028 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): 1.37E-005 Pa (1.03E-007 mm Hg) Log Koa (Koawin est ): 19.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.218 Octanol/air (Koa) model: 2.86E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.1334 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.668750 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.845 Hrs Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.138E-003 L/mol-sec Kb Half-Life at pH 8: 19.308 years Kb Half-Life at pH 7: 193.076 years Total Ka (acid-catalyzed) at 25 deg C : 1.807E-003 L/mol-sec Ka Half-Life at pH 7: 121.544 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.016 (BCF = 103.7) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 7.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.706E+014 hours (7.109E+012 days) Half-Life from Model Lake : 1.861E+015 hours (7.755E+013 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 4.2e-010 1.05 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.849 1.3e+004 0 Persistence Time: 2.84e+003 hr
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