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[4-(3-Methylphenyl)-1-piperazinyl](phenyl)methanethione
Cc1cccc(c1)N2CCN(CC2)C(=S)c3ccccc3
InChI=1S/C18H20N2S/c1-15-6-5-9-17(14-15)19-10-12-20(13-11-19)18(21)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3
JQDKKJWNOBMRPK-UHFFFAOYSA-N
CSID:237178, http://www.chemspider.com/Chemical-Structure.237178.html (accessed 04:21, Jun 13, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.20 (Adapted Stein & Brown method) Melting Pt (deg C): 166.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-007 (Modified Grain method) Subcooled liquid VP: 3.54E-006 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): 15.01 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.170E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -7.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7941 Biowin2 (Non-Linear Model) : 0.8381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.2738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0664 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2992 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): 0.000472 Pa (3.54E-006 mm Hg) Log Koa (Koawin est ): 11.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00636 Octanol/air (Koa) model: 0.176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.187 Mackay model : 0.337 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.8721 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.933 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4928 Log Koc: 3.693 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 = 2.854 (BCF = 714.3) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.099E+005 hours (2.958E+004 days) Half-Life from Model Lake : 7.744E+006 hours (3.227E+005 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00572 0.831 1000 Water 8.46 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 2.66e+003 hr
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