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- Double-bond stereo
(1Z)-1-(4-Chlorophenyl)-N-[4-(4-methylbenzyl)-1-piperazinyl]ethanimine
Cc1ccc(cc1)CN2CCN(CC2)/N=C(/C)\c3ccc(cc3)Cl
InChI=1S/C20H24ClN3/c1-16-3-5-18(6-4-16)15-23-11-13-24(14-12-23)22-17(2)19-7-9-20(21)10-8-19/h3-10H,11-15H2,1-2H3/b22-17-
MPHFUNAZQBMGND-XLNRJJMWSA-N
CSID:4750234, http://www.chemspider.com/Chemical-Structure.4750234.html (accessed 13:04, Jun 14, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.45 (Adapted Stein & Brown method) Melting Pt (deg C): 168.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-008 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.2241 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.395E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -8.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2518 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9074 (months ) Biowin4 (Primary Survey Model) : 2.8326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2528 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3432 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): 0.000188 Pa (1.41E-006 mm Hg) Log Koa (Koawin est ): 13.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.016 Octanol/air (Koa) model: 12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.366 Mackay model : 0.561 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.5726 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.475E+006 Log Koc: 6.169 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 = 3.349 (BCF = 2233) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 9.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+007 hours (4.935E+005 days) Half-Life from Model Lake : 1.292E+008 hours (5.384E+006 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00055 2.04 1000 Water 5.1 1.44e+003 1000 Soil 67.8 2.88e+003 1000 Sediment 27.1 1.3e+004 0 Persistence Time: 3.84e+003 hr
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