Try beta.chemspider
N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2nc(cs2)c3ccc(cc3C)C
InChI=1S/C24H28N2O4S/c1-6-28-20-12-17(13-21(29-7-2)22(20)30-8-3)23(27)26-24-25-19(14-31-24)18-10-9-15(4)11-16(18)5/h9-14H,6-8H2,1-5H3,(H,25,26,27)
NPDSWAOSKFRUHB-UHFFFAOYSA-N
CSID:1027171, http://www.chemspider.com/Chemical-Structure.1027171.html (accessed 01:26, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.85 (Adapted Stein & Brown method) Melting Pt (deg C): 267.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-014 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 0.007222 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.712E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -14.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2530 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8473 (months ) Biowin4 (Primary Survey Model) : 3.5118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3955 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6746 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): 3.56E-009 Pa (2.67E-011 mm Hg) Log Koa (Koawin est ): 21.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 843 Octanol/air (Koa) model: 2.97E+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 = 116.0268 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 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 : 2.064E+005 Log Koc: 5.315 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 = 4.145 (BCF = 1.398e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 3.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.119E+013 hours (1.3E+012 days) Half-Life from Model Lake : 3.403E+014 hours (1.418E+013 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 5.89e-006 2.21 1000 Water 1.84 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 5.63e+003 hr
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