- Double-bond stereo
(5Z)-5-[3-(Methylamino)propylidene]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-ol
CNCC/C=C\1/c2ccccc2CC(c3c1cccc3)O
InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11-
VAGXZGJKNUNLHK-WJDWOHSUSA-N
CSID:4926053, http://www.chemspider.com/Chemical-Structure.4926053.html (accessed 01:21, Mar 29, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.79 (Adapted Stein & Brown method) Melting Pt (deg C): 153.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-009 (Modified Grain method) Subcooled liquid VP: 5.93E-008 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): 23.67 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 361.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.457E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9818 Biowin2 (Non-Linear Model) : 0.8637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6913 (weeks-months) Biowin4 (Primary Survey Model) : 3.5489 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1811 Biowin6 (MITI Non-Linear Model): 0.0566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1929 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): 7.91E-006 Pa (5.93E-008 mm Hg) Log Koa (Koawin est ): 13.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.379 Octanol/air (Koa) model: 8.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.5424 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.707 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.173E+004 Log Koc: 4.337 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 = 1.763 (BCF = 57.99) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.584E+008 hours (3.577E+007 days) Half-Life from Model Lake : 9.365E+009 hours (3.902E+008 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.000149 0.15 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.443 8.1e+003 0 Persistence Time: 1.78e+003 hr
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