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- Double-bond stereo
- 1 of 1 defined stereocentres
(2Z,3S)-N,N-Dibenzyl-2-(benzylimino)-1-chloro-5-methyl-3-hexanamine
ClC\C(=N/Cc1ccccc1)[C@@H](N(Cc2ccccc2)Cc3ccccc3)CC(C)C
InChI=1S/C28H33ClN2/c1-23(2)18-28(27(19-29)30-20-24-12-6-3-7-13-24)31(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h3-17,23,28H,18-22H2,1-2H3/b30-27+/t28-/m0/s1
IJANQZXIDRKFPP-KRMIOCCOSA-N
CSID:8916756, http://www.chemspider.com/Chemical-Structure.8916756.html (accessed 13:37, May 4, 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) = 9.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.83 (Adapted Stein & Brown method) Melting Pt (deg C): 199.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-008 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): 2.434e-005 log Kow used: 9.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9426e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.378E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.24 (KowWin est) Log Kaw used: -7.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6090 Biowin2 (Non-Linear Model) : 0.1396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8803 (months ) Biowin4 (Primary Survey Model) : 2.8490 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7054 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4912 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 16.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 4.28E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7077 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.03E+008 Log Koc: 8.307 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 = 1.737 (BCF = 54.57) log Kow used: 9.24 (estimated) Volatilization from Water: Henry LC: 2.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.993E+005 hours (2.081E+004 days) Half-Life from Model Lake : 5.447E+006 hours (2.27E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0171 1.96 1000 Water 1.36 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.83e+003 hr
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