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3-Methyl-1-[(methylcarbamoyl)oxy]-1-(2-methyl-3-{[(methylcarbamoyl)oxy]amino}-3-buten-2-yl)urea
CC(C)(C(=C)NOC(=O)NC)N(C(=O)NC)OC(=O)NC
InChI=1S/C11H21N5O5/c1-7(15-20-9(18)13-5)11(2,3)16(8(17)12-4)21-10(19)14-6/h15H,1H2,2-6H3,(H,12,17)(H,13,18)(H,14,19)
SHHAHPOJFKCWKM-UHFFFAOYSA-N
CSID:1485789, http://www.chemspider.com/Chemical-Structure.1485789.html (accessed 08:40, May 21, 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) = -1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.18 (Adapted Stein & Brown method) Melting Pt (deg C): 153.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method) Subcooled liquid VP: 4.7E-006 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): 2.458e+004 log Kow used: -1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.702E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.91 (KowWin est) Log Kaw used: -16.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4192 Biowin2 (Non-Linear Model) : 0.0465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3168 (weeks-months) Biowin4 (Primary Survey Model) : 3.2567 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1082 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0431 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): 0.000627 Pa (4.7E-006 mm Hg) Log Koa (Koawin est ): 15.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00479 Octanol/air (Koa) model: 272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.277 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.1722 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.232 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154 Log Koc: 2.188 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.219E+012 L/mol-sec Kb Half-Life at pH 8: 0.000 seconds Kb Half-Life at pH 7: 0.000 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.91 (estimated) Volatilization from Water: Henry LC: 2.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.763E+015 hours (1.568E+014 days) Half-Life from Model Lake : 4.105E+016 hours (1.71E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.6e-012 2.43 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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