Try beta.chemspider
2'-Allyl-6,6'-dimethyl-1',2'-dihydro-2,3'-biquinoline
Cc1ccc2c(c1)ccc(n2)C3=Cc4cc(ccc4NC3CC=C)C
InChI=1S/C23H22N2/c1-4-5-22-19(14-18-13-16(3)7-10-21(18)25-22)23-11-8-17-12-15(2)6-9-20(17)24-23/h4,6-14,22,25H,1,5H2,2-3H3
NUAXKEDDBCMELJ-UHFFFAOYSA-N
CSID:3261112, http://www.chemspider.com/Chemical-Structure.3261112.html (accessed 22:05, Apr 28, 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) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.82 (Adapted Stein & Brown method) Melting Pt (deg C): 199.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 0.01958 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.168E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -9.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4677 Biowin2 (Non-Linear Model) : 0.0847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1931 (months ) Biowin4 (Primary Survey Model) : 3.1313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1814 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1774 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 15.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 1.8E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.4852 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 164.999985 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.001 Min Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.495E+006 Log Koc: 6.175 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 = 4.387 (BCF = 2.435e+004) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 1.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.778E+007 hours (3.241E+006 days) Half-Life from Model Lake : 8.485E+008 hours (3.536E+007 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 0.000258 0.147 1000 Water 1.55 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 5.61e+003 hr
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