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- Double-bond stereo
(E)-1-(4-Hexyl-1-piperazinyl)-N-isobutyl-1-phenylmethanimine
CCCCCCN1CCN(CC1)/C(=N/CC(C)C)/c2ccccc2
InChI=1S/C21H35N3/c1-4-5-6-10-13-23-14-16-24(17-15-23)21(22-18-19(2)3)20-11-8-7-9-12-20/h7-9,11-12,19H,4-6,10,13-18H2,1-3H3/b22-21+
WRNQYBXJRPAGNS-QURGRASLSA-N
CSID:36585, http://www.chemspider.com/Chemical-Structure.36585.html (accessed 15:11, Apr 24, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.84 (Adapted Stein & Brown method) Melting Pt (deg C): 142.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-007 (Modified Grain method) Subcooled liquid VP: 7.09E-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): 0.04056 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.950E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -7.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6219 Biowin2 (Non-Linear Model) : 0.4376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5365 (weeks-months) Biowin4 (Primary Survey Model) : 3.3583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0140 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5441 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): 0.000945 Pa (7.09E-006 mm Hg) Log Koa (Koawin est ): 13.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00317 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.202 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.1407 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.261E+006 Log Koc: 6.101 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 = 4.085 (BCF = 1.216e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 5.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.954E+006 hours (8.141E+004 days) Half-Life from Model Lake : 2.131E+007 hours (8.881E+005 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.00212 1.29 1000 Water 2.76 900 1000 Soil 44.6 1.8e+003 1000 Sediment 52.7 8.1e+003 0 Persistence Time: 3.48e+003 hr
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