Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(E,E)-N,N'-(1R,2R)-1,2-Cyclohexanediylbis[1-(4-chlorophenyl)methanimine]
Clc1ccc(cc1)/C=N/[C@@H]3CCCC[C@H]3/N=C/c2ccc(Cl)cc2
InChI=1S/C20H20Cl2N2/c21-17-9-5-15(6-10-17)13-23-19-3-1-2-4-20(19)24-14-16-7-11-18(22)12-8-16/h5-14,19-20H,1-4H2/b23-13+,24-14+/t19-,20-/m1/s1
IRNIFVYGAVZCDG-BSDFXCPASA-N
CSID:9648669, http://www.chemspider.com/Chemical-Structure.9648669.html (accessed 01:36, 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) = 8.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.26 (Adapted Stein & Brown method) Melting Pt (deg C): 159.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.0003281 log Kow used: 8.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00035068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.499E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.45 (KowWin est) Log Kaw used: -4.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2117 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9920 (months ) Biowin4 (Primary Survey Model) : 2.9987 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1944 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0669 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): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 12.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 0.813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7034 E-12 cm3/molecule-sec Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.02E+006 Log Koc: 6.846 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 = 2.818 (BCF = 657.7) log Kow used: 8.45 (estimated) Volatilization from Water: Henry LC: 2.08E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 535.5 hours (22.31 days) Half-Life from Model Lake : 6001 hours (250 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0878 13.7 1000 Water 1.34 1.44e+003 1000 Soil 32.7 2.88e+003 1000 Sediment 65.9 1.3e+004 0 Persistence Time: 5e+003 hr
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