Try beta.chemspider
- Charge
- Double-bond stereo
(2E)-5-(2-Allylphenyl)-2-[hydroxy(methoxy)methylene]-3,4-dihydro-2H-furanium
[O+]=1\C(=C(/O)OC)CCC=1c2c(cccc2)C\C=C
InChI=1S/C15H16O3/c1-3-6-11-7-4-5-8-12(11)13-9-10-14(18-13)15(16)17-2/h3-5,7-8H,1,6,9-10H2,2H3/p+1/b15-14+
VTVDHFFOICGGLU-CCEZHUSRSA-O
CSID:8575011, http://www.chemspider.com/Chemical-Structure.8575011.html (accessed 15:21, May 21, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.65 (Adapted Stein & Brown method) Melting Pt (deg C): 114.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-007 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 16.94 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers 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]: 7.297E-009 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) : 0.4968 Biowin2 (Non-Linear Model) : 0.0989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7335 (weeks-months) Biowin4 (Primary Survey Model) : 3.5450 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1806 Biowin6 (MITI Non-Linear Model): 0.0615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3321 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): 0.000393 Pa (2.95E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00763 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.216 Mackay model : 0.379 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.6557 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.718 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 69.449997 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 23.762 Min Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 313.6 Log Koc: 2.496 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 = 2.159 (BCF = 144.2) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 7.3E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.257E+005 hours (5236 days) Half-Life from Model Lake : 1.371E+006 hours (5.712E+004 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0115 0.31 1000 Water 16.7 900 1000 Soil 81.4 1.8e+003 1000 Sediment 1.98 8.1e+003 0 Persistence Time: 1.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight