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2-Methyl-2-propanyl (3-amino-3-thioxopropyl)carbamate
CC(C)(C)OC(=O)NCCC(=S)N
InChI=1S/C8H16N2O2S/c1-8(2,3)12-7(11)10-5-4-6(9)13/h4-5H2,1-3H3,(H2,9,13)(H,10,11)
OBDMXQCRRWGEQM-UHFFFAOYSA-N
CSID:2017339, http://www.chemspider.com/Chemical-Structure.2017339.html (accessed 19:12, Jul 1, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.10 (Adapted Stein & Brown method) Melting Pt (deg C): 85.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000665 (Modified Grain method) Subcooled liquid VP: 0.00253 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): 1523 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.174E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -9.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7560 Biowin2 (Non-Linear Model) : 0.8895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4347 (weeks-months) Biowin4 (Primary Survey Model) : 3.7986 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3552 Biowin6 (MITI Non-Linear Model): 0.3206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2528 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): 0.337 Pa (0.00253 mm Hg) Log Koa (Koawin est ): 9.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-006 Octanol/air (Koa) model: 0.00036 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000321 Mackay model : 0.000711 Octanol/air (Koa) model: 0.028 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.2310 E-12 cm3/molecule-sec Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.08 Log Koc: 1.464 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.15 (estimated) Volatilization from Water: Henry LC: 2.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.546E+007 hours (1.477E+006 days) Half-Life from Model Lake : 3.868E+008 hours (1.612E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000327 7.5 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 985 hr
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