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2-Methyl-2-propanyl allyl(4-amino-3-thienyl)carbamate
O=C(OC(C)(C)C)N(c1c(csc1)N)C\C=C
InChI=1S/C12H18N2O2S/c1-5-6-14(10-8-17-7-9(10)13)11(15)16-12(2,3)4/h5,7-8H,1,6,13H2,2-4H3
HIBGYTWQXQHNHW-UHFFFAOYSA-N
CSID:8786338, http://www.chemspider.com/Chemical-Structure.8786338.html (accessed 22:48, Aug 8, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.61 (Adapted Stein & Brown method) Melting Pt (deg C): 126.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) Subcooled liquid VP: 0.000114 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): 18.54 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.004E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -7.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2883 Biowin2 (Non-Linear Model) : 0.0383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2433 (months ) Biowin4 (Primary Survey Model) : 3.4126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0924 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4001 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): 0.0152 Pa (0.000114 mm Hg) Log Koa (Koawin est ): 11.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000197 Octanol/air (Koa) model: 0.0927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00708 Mackay model : 0.0155 Octanol/air (Koa) model: 0.881 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.8068 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 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): 0.0113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 742.1 Log Koc: 2.870 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.847E-019 L/mol-sec Kb Half-Life at pH 8: 1.189E+017 years Kb Half-Life at pH 7: 1.189E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.079 (BCF = 119.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.537E+006 hours (1.474E+005 days) Half-Life from Model Lake : 3.858E+007 hours (1.608E+006 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.00122 1.05 1000 Water 9.22 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.77e+003 hr
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