Try beta.chemspider
2-(Carbamoylamino)-2-oxoethyl 1,3-benzodioxole-5-carboxylate
c1cc2c(cc1C(=O)OCC(=O)NC(=O)N)OCO2
InChI=1S/C11H10N2O6/c12-11(16)13-9(14)4-17-10(15)6-1-2-7-8(3-6)19-5-18-7/h1-3H,4-5H2,(H3,12,13,14,16)
YHCJZBZNWLKINZ-UHFFFAOYSA-N
CSID:1842639, http://www.chemspider.com/Chemical-Structure.1842639.html (accessed 06:58, Jun 17, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.58 (Adapted Stein & Brown method) Melting Pt (deg C): 213.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-010 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 907.4 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.573E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -13.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0588 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6348 (weeks-months) Biowin4 (Primary Survey Model) : 3.8469 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7482 Biowin6 (MITI Non-Linear Model): 0.7228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9837 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): 3.33E-006 Pa (2.5E-008 mm Hg) Log Koa (Koawin est ): 15.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.9 Octanol/air (Koa) model: 509 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3217 E-12 cm3/molecule-sec Half-Life = 0.945 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.93 Log Koc: 1.112 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.495 (BCF = 3.126) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 4.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.285E+012 hours (9.522E+010 days) Half-Life from Model Lake : 2.493E+013 hours (1.039E+012 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 2.4e-007 22.7 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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