Try beta.chemspider
N-(5-Chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-pyridinylmethyl)benzamide
Cc1c(ccc2c1nc(s2)N(Cc3ccccn3)C(=O)c4ccc(cc4)C#N)Cl
InChI=1S/C22H15ClN4OS/c1-14-18(23)9-10-19-20(14)26-22(29-19)27(13-17-4-2-3-11-25-17)21(28)16-7-5-15(12-24)6-8-16/h2-11H,13H2,1H3
LCYMFRPAOPLFSN-UHFFFAOYSA-N
CSID:18447492, http://www.chemspider.com/Chemical-Structure.18447492.html (accessed 18:59, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.31 (Adapted Stein & Brown method) Melting Pt (deg C): 258.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-013 (Modified Grain method) Subcooled liquid VP: 8.16E-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): 0.5823 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.168E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -16.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7829 Biowin2 (Non-Linear Model) : 0.7890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6412 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1310 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2952 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8264 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): 1.09E-008 Pa (8.16E-011 mm Hg) Log Koa (Koawin est ): 21.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 276 Octanol/air (Koa) model: 1.11E+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 = 15.4755 E-12 cm3/molecule-sec Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.294 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 : 1.133E+006 Log Koc: 6.054 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 = 3.482 (BCF = 3035) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 1.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.264E+014 hours (3.443E+013 days) Half-Life from Model Lake : 9.015E+015 hours (3.756E+014 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 3.52e-008 16.6 1000 Water 2.1 4.32e+003 1000 Soil 72.6 8.64e+003 1000 Sediment 25.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight