Try beta.chemspider
4-(5-Chloro-2-methylphenyl)-N-(2-phenylethyl)-1-piperazinecarbothioamide
Cc1ccc(cc1N2CCN(CC2)C(=S)NCCc3ccccc3)Cl
InChI=1S/C20H24ClN3S/c1-16-7-8-18(21)15-19(16)23-11-13-24(14-12-23)20(25)22-10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H,22,25)
MNMXYGUYRMIBKV-UHFFFAOYSA-N
CSID:1022746, http://www.chemspider.com/Chemical-Structure.1022746.html (accessed 13:45, May 2, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.79 (Adapted Stein & Brown method) Melting Pt (deg C): 202.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method) Subcooled liquid VP: 9.39E-008 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): 2.725 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.239E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -8.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6294 Biowin2 (Non-Linear Model) : 0.2900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9281 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1726 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7018 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): 1.25E-005 Pa (9.39E-008 mm Hg) Log Koa (Koawin est ): 13.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.24 Octanol/air (Koa) model: 5.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.9305 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.453 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.762E+004 Log Koc: 4.575 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 = 3.104 (BCF = 1271) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 9.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+007 hours (4.732E+005 days) Half-Life from Model Lake : 1.239E+008 hours (5.162E+006 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00154 0.815 1000 Water 3.36 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 14.3 3.89e+004 0 Persistence Time: 8.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight