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N-[1-(4-Chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-cyclopentyl-1,2,3-thiadiazole-4-carboxamide
c1cc(ccc1C(C(=O)NC2CCCCC2)N(C3CCCC3)C(=O)c4csnn4)Cl
InChI=1S/C22H27ClN4O2S/c23-16-12-10-15(11-13-16)20(21(28)24-17-6-2-1-3-7-17)27(18-8-4-5-9-18)22(29)19-14-30-26-25-19/h10-14,17-18,20H,1-9H2,(H,24,28)
PYSOCVFDHFXBNZ-UHFFFAOYSA-N
CSID:2473520, http://www.chemspider.com/Chemical-Structure.2473520.html (accessed 09:13, Jun 17, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.98 (Adapted Stein & Brown method) Melting Pt (deg C): 282.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-015 (Modified Grain method) Subcooled liquid VP: 3.81E-012 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): 0.06879 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.651E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -11.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7726 Biowin2 (Non-Linear Model) : 0.5071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8963 (months ) Biowin4 (Primary Survey Model) : 3.4483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1245 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1472 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): 5.08E-010 Pa (3.81E-012 mm Hg) Log Koa (Koawin est ): 16.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E+003 Octanol/air (Koa) model: 1.39E+004 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 = 59.1720 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.169 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 : 4555 Log Koc: 3.659 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 = 3.226 (BCF = 1684) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 5.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.284E+010 hours (9.516E+008 days) Half-Life from Model Lake : 2.491E+011 hours (1.038E+010 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.0395 4.34 1000 Water 6.91 1.44e+003 1000 Soil 66.8 2.88e+003 1000 Sediment 26.2 1.3e+004 0 Persistence Time: 2.86e+003 hr
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