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(E)-Benzylidene(methyl)oxonium
[O+](=C/c1ccccc1)\C
InChI=1S/C8H9O/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3/q+1
QTGSOOUXGXEUGV-UHFFFAOYSA-N
CSID:9217131, http://www.chemspider.com/Chemical-Structure.9217131.html (accessed 13:01, Apr 25, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.70 (Adapted Stein & Brown method) Melting Pt (deg C): -47.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1594 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 183.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.710E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8180 Biowin2 (Non-Linear Model) : 0.9564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9534 (weeks ) Biowin4 (Primary Survey Model) : 3.6778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3834 Biowin6 (MITI Non-Linear Model): 0.4776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5306 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): 452 Pa (3.39 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E-009 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.4E-007 Mackay model : 5.31E-007 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7019 E-12 cm3/molecule-sec Half-Life = 1.596 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.85E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 0.918 (BCF = 8.285) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 0.000371 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.86 hours Half-Life from Model Lake : 123.5 hours (5.146 days) Removal In Wastewater Treatment: Total removal: 16.44 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 14.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.35 38.3 1000 Water 31.5 360 1000 Soil 60 720 1000 Sediment 0.125 3.24e+003 0 Persistence Time: 260 hr
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