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- Double-bond stereo
N-[(2Z)-4-Fluoro-3-methyl-1,3-benzothiazol-2(3H)-ylidene]cyclohexanecarboxamide
Cn\1c2c(cccc2s/c1=N\C(=O)C3CCCCC3)F
InChI=1S/C15H17FN2OS/c1-18-13-11(16)8-5-9-12(13)20-15(18)17-14(19)10-6-3-2-4-7-10/h5,8-10H,2-4,6-7H2,1H3/b17-15-
XMUBSOWKVFHDQX-ICFOKQHNSA-N
CSID:1610176, http://www.chemspider.com/Chemical-Structure.1610176.html (accessed 00:21, May 21, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.87 (Adapted Stein & Brown method) Melting Pt (deg C): 166.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-007 (Modified Grain method) Subcooled liquid VP: 7.92E-006 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): 4.229 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.246 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.520E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -8.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2016 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1461 (months ) Biowin4 (Primary Survey Model) : 3.4394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0041 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0904 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): 0.00106 Pa (7.92E-006 mm Hg) Log Koa (Koawin est ): 12.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00284 Octanol/air (Koa) model: 0.452 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0931 Mackay model : 0.185 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.0469 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.457E+004 Log Koc: 4.737 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 = 2.462 (BCF = 289.9) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 1.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.854E+006 hours (2.439E+005 days) Half-Life from Model Lake : 6.387E+007 hours (2.661E+006 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.000887 5.46 1000 Water 8.37 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.28 1.3e+004 0 Persistence Time: 2.94e+003 hr
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