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N-{[2-(2-Fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3,4-dimethoxybenzamide
COc1ccc(cc1OC)C(=O)NC(=S)Nc2ccc3c(c2)nc(o3)c4ccccc4F
InChI=1S/C23H18FN3O4S/c1-29-19-9-7-13(11-20(19)30-2)21(28)27-23(32)25-14-8-10-18-17(12-14)26-22(31-18)15-5-3-4-6-16(15)24/h3-12H,1-2H3,(H2,25,27,28,32)
GGZLXCZKCITNPD-UHFFFAOYSA-N
CSID:968252, http://www.chemspider.com/Chemical-Structure.968252.html (accessed 23:41, Jul 6, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.12 (Adapted Stein & Brown method) Melting Pt (deg C): 282.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-015 (Modified Grain method) Subcooled liquid VP: 3.55E-012 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): 0.1151 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00071235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -16.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4067 Biowin2 (Non-Linear Model) : 0.0170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5699 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7749 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1131 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0571 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): 4.73E-010 Pa (3.55E-012 mm Hg) Log Koa (Koawin est ): 20.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E+003 Octanol/air (Koa) model: 1.69E+008 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 = 74.2270 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.729 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 : 1.848E+005 Log Koc: 5.267 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 = 2.999 (BCF = 998.1) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 2.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.554E+014 hours (2.314E+013 days) Half-Life from Model Lake : 6.059E+015 hours (2.524E+014 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 1.72e-006 3.46 1000 Water 3.21 4.32e+003 1000 Soil 86.9 8.64e+003 1000 Sediment 9.93 3.89e+004 0 Persistence Time: 9.03e+003 hr
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