Try beta.chemspider
2-(Carbamoylamino)-2-oxoethyl (1,3-dioxooctahydro-2H-isoindol-2-yl)acetate
C1CCC2C(C1)C(=O)N(C2=O)CC(=O)OCC(=O)NC(=O)N
InChI=1S/C13H17N3O6/c14-13(21)15-9(17)6-22-10(18)5-16-11(19)7-3-1-2-4-8(7)12(16)20/h7-8H,1-6H2,(H3,14,15,17,21)
PEIZYRRPTBHWDJ-UHFFFAOYSA-N
CSID:2919958, http://www.chemspider.com/Chemical-Structure.2919958.html (accessed 04:54, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.80 (Adapted Stein & Brown method) Melting Pt (deg C): 272.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-014 (Modified Grain method) Subcooled liquid VP: 1.38E-011 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): 4565 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7436.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.351E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -18.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7735 Biowin2 (Non-Linear Model) : 0.9351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6515 (weeks-months) Biowin4 (Primary Survey Model) : 3.6276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3324 Biowin6 (MITI Non-Linear Model): 0.0781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6588 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (Koawin est ): 18.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+003 Octanol/air (Koa) model: 6.82E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0287 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149.2 Log Koc: 2.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.411E+000 L/mol-sec Kb Half-Life at pH 8: 5.684 days Kb Half-Life at pH 7: 56.844 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 2.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.359E+016 hours (1.816E+015 days) Half-Life from Model Lake : 4.755E+017 hours (1.981E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.99e-008 6.41 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 996 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight