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- Double-bond stereo
(6E)-6-(4-Methylbenzylidene)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one
Cc1ccc(cc1)/C=C/2\CCCc3ccccc3C2=O
InChI=1S/C19H18O/c1-14-9-11-15(12-10-14)13-17-7-4-6-16-5-2-3-8-18(16)19(17)20/h2-3,5,8-13H,4,6-7H2,1H3/b17-13+
LDCMXYLIKNLZEF-GHRIWEEISA-N
CSID:1042443, http://www.chemspider.com/Chemical-Structure.1042443.html (accessed 07:19, Apr 26, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.62 (Adapted Stein & Brown method) Melting Pt (deg C): 137.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.7E-007 (Modified Grain method) Subcooled liquid VP: 1.19E-005 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): 0.1532 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074949 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 : 2.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.960E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -4.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7388 Biowin2 (Non-Linear Model) : 0.4961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4472 (weeks-months) Biowin4 (Primary Survey Model) : 3.3099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1465 Biowin6 (MITI Non-Linear Model): 0.0711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1264 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): 0.00159 Pa (1.19E-005 mm Hg) Log Koa (Koawin est ): 10.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00189 Octanol/air (Koa) model: 0.0232 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0639 Mackay model : 0.131 Octanol/air (Koa) model: 0.65 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.4641 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.953 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): 0.0977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.574E+004 Log Koc: 4.553 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 = 3.076 (BCF = 1192) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 2.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3663 hours (152.6 days) Half-Life from Model Lake : 4.01E+004 hours (1671 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.028 1.5 1000 Water 4.08 900 1000 Soil 35.9 1.8e+003 1000 Sediment 60 8.1e+003 0 Persistence Time: 2.47e+003 hr
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