- Double-bond stereo
2-[(Z)-(3,3-Dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)methyl]quinoline
CC1(Cc2ccccc2/C(=C/c3ccc4ccccc4n3)/N1)C
InChI=1S/C21H20N2/c1-21(2)14-16-8-3-5-9-18(16)20(23-21)13-17-12-11-15-7-4-6-10-19(15)22-17/h3-13,23H,14H2,1-2H3/b20-13-
QZROXBDCBHHFLR-MOSHPQCFSA-N
CSID:4452077, http://www.chemspider.com/Chemical-Structure.4452077.html (accessed 13:57, Mar 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.39 (Adapted Stein & Brown method) Melting Pt (deg C): 187.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-008 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 23.59 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.162E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -9.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6291 Biowin2 (Non-Linear Model) : 0.2153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2728 (weeks-months) Biowin4 (Primary Survey Model) : 3.2356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0472 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6296 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): 8.53E-005 Pa (6.4E-007 mm Hg) Log Koa (Koawin est ): 13.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0352 Octanol/air (Koa) model: 21.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.559 Mackay model : 0.738 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.0843 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.972 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.907E+006 Log Koc: 6.280 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 = 2.656 (BCF = 452.8) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 6.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.586E+008 hours (6.607E+006 days) Half-Life from Model Lake : 1.73E+009 hours (7.207E+007 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.000122 0.699 1000 Water 10.4 900 1000 Soil 84 1.8e+003 1000 Sediment 5.64 8.1e+003 0 Persistence Time: 1.95e+003 hr
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