N-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]-4-methyl-3-nitrobenzamide
Cc1ccc(c(c1)C)c2csc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChI=1S/C19H17N3O3S/c1-11-4-7-15(13(3)8-11)16-10-26-19(20-16)21-18(23)14-6-5-12(2)17(9-14)22(24)25/h4-10H,1-3H3,(H,20,21,23)
VRABDAHCKIBAMC-UHFFFAOYSA-N
CSID:871932, http://www.chemspider.com/Chemical-Structure.871932.html (accessed 17:32, Apr 18, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.36 (Adapted Stein & Brown method) Melting Pt (deg C): 249.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-013 (Modified Grain method) Subcooled liquid VP: 2.7E-010 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): 0.02826 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.687E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -13.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6417 Biowin2 (Non-Linear Model) : 0.4268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9389 (months ) Biowin4 (Primary Survey Model) : 3.2091 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2600 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7292 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): 3.6E-008 Pa (2.7E-010 mm Hg) Log Koa (Koawin est ): 19.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 7.93E+006 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 = 11.7536 E-12 cm3/molecule-sec Half-Life = 0.910 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.920 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 : 3.797E+004 Log Koc: 4.579 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 = 3.669 (BCF = 4662) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 3.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.17E+012 hours (1.321E+011 days) Half-Life from Model Lake : 3.458E+013 hours (1.441E+012 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 5.78e-006 21.8 1000 Water 3.39 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 4.62e+003 hr
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