Try beta.chemspider
- Double-bond stereo
(8E)-8-(4-Chlorobenzylidene)-4-(4-chlorophenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
c1ccc(cc1)c2cc(c3c(n2)/C(=C/c4ccc(cc4)Cl)/CCC3)c5ccc(cc5)Cl
InChI=1S/C28H21Cl2N/c29-23-13-9-19(10-14-23)17-22-7-4-8-25-26(20-11-15-24(30)16-12-20)18-27(31-28(22)25)21-5-2-1-3-6-21/h1-3,5-6,9-18H,4,7-8H2/b22-17+
JYAFXHBSMMPVLK-OQKWZONESA-N
CSID:17226479, http://www.chemspider.com/Chemical-Structure.17226479.html (accessed 23:55, Jul 8, 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) = 11.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.33 (Adapted Stein & Brown method) Melting Pt (deg C): 233.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 2.04E-009 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): 4.409e-007 log Kow used: 11.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4239e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.531E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.21 (KowWin est) Log Kaw used: -4.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3002 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8304 (months ) Biowin4 (Primary Survey Model) : 2.8837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4132 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4980 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): 2.72E-007 Pa (2.04E-009 mm Hg) Log Koa (Koawin est ): 15.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11 Octanol/air (Koa) model: 1.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.8006 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 412.769989 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 3.998 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.967E+008 Log Koc: 8.472 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 = 0.500 (BCF = 3.162) log Kow used: 11.21 (estimated) Volatilization from Water: Henry LC: 9.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1369 hours (57.04 days) Half-Life from Model Lake : 1.511E+004 hours (629.6 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.000644 0.0629 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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