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[(5,16-Dimethoxydinaphtho[2,3-a:2',3'-g]azulen-6-yl)methylene]malononitrile
COc1c2ccccc2c(c3c1c-4cc5cc6ccccc6cc5ccc4c3C=C(C#N)C#N)OC
InChI=1S/C32H20N2O2/c1-35-31-25-9-5-6-10-26(25)32(36-2)30-28-16-23-15-21-8-4-3-7-20(21)14-22(23)11-12-24(28)27(29(30)31)13-19(17-33)18-34/h3-16H,1-2H3
WDEWKZAHHUOGIU-UHFFFAOYSA-N
CSID:10338582, http://www.chemspider.com/Chemical-Structure.10338582.html (accessed 01:57, Jul 7, 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) = 8.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.56 (Adapted Stein & Brown method) Melting Pt (deg C): 297.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-016 (Modified Grain method) Subcooled liquid VP: 5.19E-013 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): 7.314e-006 log Kow used: 8.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0489e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.986E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.01 (KowWin est) Log Kaw used: -13.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4042 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8916 (months ) Biowin4 (Primary Survey Model) : 3.2014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0283 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2154 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): 6.92E-011 Pa (5.19E-013 mm Hg) Log Koa (Koawin est ): 21.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+004 Octanol/air (Koa) model: 3.59E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 437.0877 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.619 Min Ozone Reaction: OVERALL Ozone Rate Constant = 141.840439 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.634 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.033E+008 Log Koc: 8.014 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 = 3.424 (BCF = 2654) log Kow used: 8.01 (estimated) Volatilization from Water: Henry LC: 1.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.379E+011 hours (3.075E+010 days) Half-Life from Model Lake : 8.05E+012 hours (3.354E+011 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00135 0.146 1000 Water 1.39 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.78e+003 hr
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