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Dimethyl 5-{[(2-methyl-2-propanyl)carbamothioyl]amino}isophthalate
CC(C)(C)NC(=S)Nc1cc(cc(c1)C(=O)OC)C(=O)OC
InChI=1S/C15H20N2O4S/c1-15(2,3)17-14(22)16-11-7-9(12(18)20-4)6-10(8-11)13(19)21-5/h6-8H,1-5H3,(H2,16,17,22)
VDVVWWVOSOZJOF-UHFFFAOYSA-N
CSID:842390, http://www.chemspider.com/Chemical-Structure.842390.html (accessed 04:36, May 11, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.57 (Adapted Stein & Brown method) Melting Pt (deg C): 138.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-007 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 726.1 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.027E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -9.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9677 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4964 (weeks-months) Biowin4 (Primary Survey Model) : 3.8896 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6555 Biowin6 (MITI Non-Linear Model): 0.4490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4065 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): 0.00127 Pa (9.53E-006 mm Hg) Log Koa (Koawin est ): 11.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00236 Octanol/air (Koa) model: 0.091 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0786 Mackay model : 0.159 Octanol/air (Koa) model: 0.879 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0238 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.41 Log Koc: 1.405 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.341E-002 L/mol-sec Kb Half-Life at pH 8: 150.206 days Kb Half-Life at pH 7: 4.112 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.187 (BCF = 15.37) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.669E+007 hours (2.362E+006 days) Half-Life from Model Lake : 6.185E+008 hours (2.577E+007 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.000171 3.89 1000 Water 16.5 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 1.63e+003 hr
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