Try beta.chemspider
- Charge
- Double-bond stereo
(E)-{[(Z)-1-Hydroxy-2-phenylvinyl]imino}(methyl)oxonium
O/C(/N=[O+]/C)=C\c1ccccc1
InChI=1S/C9H9NO2/c1-12-10-9(11)7-8-5-3-2-4-6-8/h2-7H,1H3/p+1/b9-7-
QREQIYNFJYOCMM-CLFYSBASSA-O
CSID:8640055, http://www.chemspider.com/Chemical-Structure.8640055.html (accessed 00:50, May 17, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.05 (Adapted Stein & Brown method) Melting Pt (deg C): 17.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000516 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2702 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.126E-008 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) : 0.9562 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0183 (weeks ) Biowin4 (Primary Survey Model) : 3.7452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4325 Biowin6 (MITI Non-Linear Model): 0.3632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5568 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): 0.0728 Pa (0.000546 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.12E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00149 Mackay model : 0.00329 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.2492 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.366 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.2 Log Koc: 2.202 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 = 0.548 (BCF = 3.533) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 4.13E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.819E+004 hours (757.7 days) Half-Life from Model Lake : 1.985E+005 hours (8271 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.278 3.48 1000 Water 33.6 360 1000 Soil 66 720 1000 Sediment 0.0857 3.24e+003 0 Persistence Time: 454 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight