Try beta.chemspider
N-(3-Chlorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-1,2,3-thiadiazole-4-carboxamide
c1cc(cc(c1)Cl)N(CC(=O)NC2CCCCC2)C(=O)c3csnn3
InChI=1S/C17H19ClN4O2S/c18-12-5-4-8-14(9-12)22(17(24)15-11-25-21-20-15)10-16(23)19-13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7,10H2,(H,19,23)
LICVIRCINTXGMX-UHFFFAOYSA-N
CSID:1210826, http://www.chemspider.com/Chemical-Structure.1210826.html (accessed 20:11, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.85 (Adapted Stein & Brown method) Melting Pt (deg C): 256.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-013 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 19.09 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1447.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.304E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8051 Biowin2 (Non-Linear Model) : 0.7302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0469 (months ) Biowin4 (Primary Survey Model) : 3.5466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0460 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7137 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): 1.43E-008 Pa (1.07E-010 mm Hg) Log Koa (Koawin est ): 13.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 210 Octanol/air (Koa) model: 2.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.8436 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.484 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 : 236.7 Log Koc: 2.374 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 = 1.406 (BCF = 25.46) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.91E+008 hours (4.129E+007 days) Half-Life from Model Lake : 1.081E+010 hours (4.504E+008 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.0552 6.97 1000 Water 13.9 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.189 1.3e+004 0 Persistence Time: 2.11e+003 hr
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