Try beta.chemspider
1-(Carbamoylamino)-1-oxo-2-propanyl 2-allyl-1,3-dioxo-5-isoindolinecarboxylate
CC(C(=O)NC(=O)N)OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CC=C
InChI=1S/C16H15N3O6/c1-3-6-19-13(21)10-5-4-9(7-11(10)14(19)22)15(23)25-8(2)12(20)18-16(17)24/h3-5,7-8H,1,6H2,2H3,(H3,17,18,20,24)
TUGVTAYBZDQDRQ-UHFFFAOYSA-N
CSID:11716084, http://www.chemspider.com/Chemical-Structure.11716084.html (accessed 06:45, Jun 13, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.74 (Adapted Stein & Brown method) Melting Pt (deg C): 283.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-015 (Modified Grain method) Subcooled liquid VP: 3.03E-012 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): 1007 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 423.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.860E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -20.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7569 Biowin2 (Non-Linear Model) : 0.8976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5741 (weeks-months) Biowin4 (Primary Survey Model) : 3.5770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0679 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2816 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): 4.04E-010 Pa (3.03E-012 mm Hg) Log Koa (Koawin est ): 21.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+003 Octanol/air (Koa) model: 2.79E+008 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 = 49.9878 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.568 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 41.69 Log Koc: 1.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 1.92E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.675E+018 hours (2.365E+017 days) Half-Life from Model Lake : 6.191E+019 hours (2.579E+018 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.51e-009 4.2 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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