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N-Benzyl-2-(3,4-dichlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
Cc1cc(c2c(c1)sc(n2)N(Cc3ccccc3)C(=O)Cc4ccc(c(c4)Cl)Cl)C
InChI=1S/C24H20Cl2N2OS/c1-15-10-16(2)23-21(11-15)30-24(27-23)28(14-17-6-4-3-5-7-17)22(29)13-18-8-9-19(25)20(26)12-18/h3-12H,13-14H2,1-2H3
DKVPJUQSZFKSFD-UHFFFAOYSA-N
CSID:1560760, http://www.chemspider.com/Chemical-Structure.1560760.html (accessed 20:40, Apr 29, 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) = 8.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.98 (Adapted Stein & Brown method) Melting Pt (deg C): 253.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-013 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 9.754e-005 log Kow used: 8.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.37 (KowWin est) Log Kaw used: -11.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6681 Biowin2 (Non-Linear Model) : 0.2197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5228 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8647 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4500 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1451 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): 2.03E-008 Pa (1.52E-010 mm Hg) Log Koa (Koawin est ): 20.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 148 Octanol/air (Koa) model: 3.67E+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 = 51.5284 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.491 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 : 2.217E+007 Log Koc: 7.346 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 = 2.930 (BCF = 851.3) log Kow used: 8.37 (estimated) Volatilization from Water: Henry LC: 3.83E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.262E+010 hours (1.359E+009 days) Half-Life from Model Lake : 3.559E+011 hours (1.483E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000344 4.98 1000 Water 0.591 4.32e+003 1000 Soil 52.4 8.64e+003 1000 Sediment 47 3.89e+004 0 Persistence Time: 1.49e+004 hr
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