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- Double-bond stereo
4-Bromo-2-[(E)-(cyclohexylimino)(phenyl)methyl]aniline
c1ccc(cc1)/C(=N\C2CCCCC2)/c3cc(ccc3N)Br
InChI=1S/C19H21BrN2/c20-15-11-12-18(21)17(13-15)19(14-7-3-1-4-8-14)22-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10,21H2/b22-19+
ZMKUVJFMNGJSES-ZBJSNUHESA-N
CSID:1260823, http://www.chemspider.com/Chemical-Structure.1260823.html (accessed 20:26, Jul 1, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.94 (Adapted Stein & Brown method) Melting Pt (deg C): 169.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-008 (Modified Grain method) Subcooled liquid VP: 6.95E-007 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): 0.04059 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.571E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -6.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3614 Biowin2 (Non-Linear Model) : 0.0208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1607 (months ) Biowin4 (Primary Survey Model) : 3.0752 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1649 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5476 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): 9.27E-005 Pa (6.95E-007 mm Hg) Log Koa (Koawin est ): 12.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0324 Octanol/air (Koa) model: 0.778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.539 Mackay model : 0.721 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.3095 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.594E+005 Log Koc: 5.556 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 = 3.934 (BCF = 8590) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 8.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+005 hours (5700 days) Half-Life from Model Lake : 1.493E+006 hours (6.219E+004 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.0256 5 1000 Water 2.62 1.44e+003 1000 Soil 44.3 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 4.5e+003 hr
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