Try beta.chemspider
3-{[(3,4,5-Trimethoxybenzoyl)carbamothioyl]amino}benzoic acid
COc1cc(cc(c1OC)OC)C(=O)NC(=S)Nc2cccc(c2)C(=O)O
InChI=1S/C18H18N2O6S/c1-24-13-8-11(9-14(25-2)15(13)26-3)16(21)20-18(27)19-12-6-4-5-10(7-12)17(22)23/h4-9H,1-3H3,(H,22,23)(H2,19,20,21,27)
KOKAEXQJPBCMAV-UHFFFAOYSA-N
CSID:1112453, http://www.chemspider.com/Chemical-Structure.1112453.html (accessed 05:45, May 14, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.46 (Adapted Stein & Brown method) Melting Pt (deg C): 261.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-013 (Modified Grain method) Subcooled liquid VP: 5.64E-011 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): 12.63 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.938E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -17.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5546 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1415 (months ) Biowin4 (Primary Survey Model) : 3.9344 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8171 Biowin6 (MITI Non-Linear Model): 0.5545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3113 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): 7.52E-009 Pa (5.64E-011 mm Hg) Log Koa (Koawin est ): 19.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 399 Octanol/air (Koa) model: 1.87E+007 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 = 106.6152 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 22.98 Log Koc: 1.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 2.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.965E+015 hours (2.069E+014 days) Half-Life from Model Lake : 5.416E+016 hours (2.257E+015 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 3.44e-008 2.41 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 2.61e+003 hr
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