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N-(3-Chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)-1-piperazinecarbothioamide
Cc1ccc(cc1)N2CCN(CC2C)C(=S)Nc3cccc(c3C)Cl
InChI=1S/C20H24ClN3S/c1-14-7-9-17(10-8-14)24-12-11-23(13-15(24)2)20(25)22-19-6-4-5-18(21)16(19)3/h4-10,15H,11-13H2,1-3H3,(H,22,25)
KVWWIQKSEUWZTP-UHFFFAOYSA-N
CSID:2229488, http://www.chemspider.com/Chemical-Structure.2229488.html (accessed 12:58, May 4, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.43 (Adapted Stein & Brown method) Melting Pt (deg C): 201.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-007 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): 0.9026 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.613E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -7.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5013 Biowin2 (Non-Linear Model) : 0.0633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7075 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9233 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1399 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0206 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 13.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 5.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 320.6830 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.015 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.024E+004 Log Koc: 4.605 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 = 3.537 (BCF = 3442) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 3.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.301E+006 hours (1.375E+005 days) Half-Life from Model Lake : 3.601E+007 hours (1.5E+006 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00247 0.8 1000 Water 2.35 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 32.4 3.89e+004 0 Persistence Time: 8.81e+003 hr
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