- Double-bond stereo
(2E)-2-(3,4-Dimethoxybenzylidene)-3,4-dihydro-1(2H)-naphthalenone
COc1ccc(cc1OC)/C=C/2\CCc3ccccc3C2=O
InChI=1S/C19H18O3/c1-21-17-10-7-13(12-18(17)22-2)11-15-9-8-14-5-3-4-6-16(14)19(15)20/h3-7,10-12H,8-9H2,1-2H3/b15-11+
GAWLBBIQPOSEMR-RVDMUPIBSA-N
CSID:662111, http://www.chemspider.com/Chemical-Structure.662111.html (accessed 01:38, Apr 19, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.66 (Adapted Stein & Brown method) Melting Pt (deg C): 156.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-007 (Modified Grain method) Subcooled liquid VP: 3.26E-006 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): 1.556 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.684E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -7.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9327 Biowin2 (Non-Linear Model) : 0.9692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3351 (weeks-months) Biowin4 (Primary Survey Model) : 3.4865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3732 Biowin6 (MITI Non-Linear Model): 0.1865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3423 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): 0.000435 Pa (3.26E-006 mm Hg) Log Koa (Koawin est ): 12.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0069 Octanol/air (Koa) model: 0.386 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.2 Mackay model : 0.356 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.2766 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.281 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6188 Log Koc: 3.792 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 = 2.003 (BCF = 100.8) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 6.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+006 hours (6.772E+004 days) Half-Life from Model Lake : 1.773E+007 hours (7.388E+005 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.00493 1.4 1000 Water 10.2 900 1000 Soil 80.2 1.8e+003 1000 Sediment 9.58 8.1e+003 0 Persistence Time: 1.91e+003 hr
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