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4-Methyl-4-phenyl-1,3-dioxane
CC1(CCOCO1)c2ccccc2
InChI=1S/C11H14O2/c1-11(7-8-12-9-13-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
UWMUVCPSXOGVND-UHFFFAOYSA-N
CSID:83839, http://www.chemspider.com/Chemical-Structure.83839.html (accessed 22:32, May 9, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.64 (Adapted Stein & Brown method) Melting Pt (deg C): 43.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0151 (Modified Grain method) MP (exp database): 37.5 deg C BP (exp database): 256 deg C Subcooled liquid VP: 0.0195 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): 644.9 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1561.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.491E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -3.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0879 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5978 (weeks-months) Biowin4 (Primary Survey Model) : 3.4226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3531 Biowin6 (MITI Non-Linear Model): 0.2487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7112 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): 2.6 Pa (0.0195 mm Hg) Log Koa (Koawin est ): 6.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E-006 Octanol/air (Koa) model: 3.52E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.17E-005 Mackay model : 9.23E-005 Octanol/air (Koa) model: 2.82E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6395 E-12 cm3/molecule-sec Half-Life = 0.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.7E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.26 Log Koc: 1.451 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 = 1.049 (BCF = 11.2) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 3.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 247.9 hours (10.33 days) Half-Life from Model Lake : 2817 hours (117.4 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.48 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.497 9.64 1000 Water 26.2 900 1000 Soil 73.1 1.8e+003 1000 Sediment 0.146 8.1e+003 0 Persistence Time: 867 hr
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