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- Double-bond stereo
5-[(1E)-1-Propen-1-yl]-3,4-dihydro-2H-pyran-2,3,4-triyl
CC=CC1=CO[CH][CH][CH]1
InChI=1S/C8H9O/c1-2-4-8-5-3-6-9-7-8/h2-7H,1H3/b4-2+
NEJKJBNLAICIKC-DUXPYHPUSA-N
CSID:9561089, http://www.chemspider.com/Chemical-Structure.9561089.html (accessed 10:34, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.23 (Adapted Stein & Brown method) Melting Pt (deg C): -29.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 672.4 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7009.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-002 atm-m3/mole Group Method: 2.87E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.593E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -0.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3411 Biowin2 (Non-Linear Model) : 0.1012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9161 (weeks ) Biowin4 (Primary Survey Model) : 3.6588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4223 Biowin6 (MITI Non-Linear Model): 0.4129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0813 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): 229 Pa (1.72 mm Hg) Log Koa (Koawin est ): 2.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-008 Octanol/air (Koa) model: 1.95E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.72E-007 Mackay model : 1.05E-006 Octanol/air (Koa) model: 1.56E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.3135 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.698 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.112503 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.644 Min Fraction sorbed to airborne particulates (phi): 7.6E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.97 Log Koc: 1.716 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 = 1.246 (BCF = 17.62) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.41 hours Half-Life from Model Lake : 130.6 hours (5.444 days) Removal In Wastewater Treatment: Total removal: 14.56 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.83 percent Total to Air: 11.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0321 0.138 1000 Water 25.1 360 1000 Soil 74.7 720 1000 Sediment 0.183 3.24e+003 0 Persistence Time: 326 hr
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