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1-(2-Methylphenyl)-4-[4-(methylsulfanyl)benzyl]piperazine
Cc1ccccc1N2CCN(CC2)Cc3ccc(cc3)SC
InChI=1S/C19H24N2S/c1-16-5-3-4-6-19(16)21-13-11-20(12-14-21)15-17-7-9-18(22-2)10-8-17/h3-10H,11-15H2,1-2H3
ZBJVJAVXHLRPPY-UHFFFAOYSA-N
CSID:691908, http://www.chemspider.com/Chemical-Structure.691908.html (accessed 06:06, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.78 (Adapted Stein & Brown method) Melting Pt (deg C): 165.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.26E-008 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 12.19 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.123E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -8.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2429 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9242 (months ) Biowin4 (Primary Survey Model) : 2.7524 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2563 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0158 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): 0.000345 Pa (2.59E-006 mm Hg) Log Koa (Koawin est ): 13.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00869 Octanol/air (Koa) model: 3.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.239 Mackay model : 0.41 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.5895 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.558 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.827E+004 Log Koc: 4.946 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 = 2.851 (BCF = 709.1) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 6.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.602E+007 hours (6.675E+005 days) Half-Life from Model Lake : 1.748E+008 hours (7.282E+006 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.000383 0.819 1000 Water 7.49 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 9.53 1.3e+004 0 Persistence Time: 3.12e+003 hr
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