Try beta.chemspider
N-{[2-(2,4-Dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl}-3,4-dimethoxybenzamide
Cc1ccc(c(c1)C)c2nc3cc(ccc3o2)NC(=S)NC(=O)c4ccc(c(c4)OC)OC
InChI=1S/C25H23N3O4S/c1-14-5-8-18(15(2)11-14)24-27-19-13-17(7-10-20(19)32-24)26-25(33)28-23(29)16-6-9-21(30-3)22(12-16)31-4/h5-13H,1-4H3,(H2,26,28,29,33)
BKBHYCNGDZCAQB-UHFFFAOYSA-N
CSID:968140, http://www.chemspider.com/Chemical-Structure.968140.html (accessed 00:09, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.99 (Adapted Stein & Brown method) Melting Pt (deg C): 294.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-016 (Modified Grain method) Subcooled liquid VP: 7.31E-013 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): 0.01713 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4607e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.570E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -16.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3213 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8049 (months ) Biowin4 (Primary Survey Model) : 3.6099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1405 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7052 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): 9.75E-011 Pa (7.31E-013 mm Hg) Log Koa (Koawin est ): 21.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+004 Octanol/air (Koa) model: 1.29E+009 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 = 93.9076 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.367 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 : 2.994E+005 Log Koc: 5.476 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 = 3.688 (BCF = 4872) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 2.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.398E+014 hours (2.249E+013 days) Half-Life from Model Lake : 5.889E+015 hours (2.454E+014 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 1.81e-005 2.73 1000 Water 3.28 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 40.5 1.3e+004 0 Persistence Time: 4.68e+003 hr
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