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- Double-bond stereo
(E)-N-[4-(4-Methylbenzyl)-1-piperazinyl]-1-(5-methyl-2-thienyl)methanimine
Cc1ccc(cc1)CN2CCN(CC2)/N=C/c3ccc(s3)C
InChI=1S/C18H23N3S/c1-15-3-6-17(7-4-15)14-20-9-11-21(12-10-20)19-13-18-8-5-16(2)22-18/h3-8,13H,9-12,14H2,1-2H3/b19-13+
DZKIWPFVEPUDEA-CPNJWEJPSA-N
CSID:4504684, http://www.chemspider.com/Chemical-Structure.4504684.html (accessed 06:32, Jul 6, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.64 (Adapted Stein & Brown method) Melting Pt (deg C): 172.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-008 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 5.562 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.473E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -8.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5024 Biowin2 (Non-Linear Model) : 0.0751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1020 (months ) Biowin4 (Primary Survey Model) : 2.9704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1596 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0092 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): 0.000328 Pa (2.46E-006 mm Hg) Log Koa (Koawin est ): 12.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00915 Octanol/air (Koa) model: 0.713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.423 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7746 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.838E+005 Log Koc: 5.685 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 = 2.244 (BCF = 175.3) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 5.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.861E+007 hours (7.754E+005 days) Half-Life from Model Lake : 2.03E+008 hours (8.459E+006 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.000372 1.65 1000 Water 8.76 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.87e+003 hr
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