Try beta.chemspider
1,4-Dimethoxy-2-(2-methyl-2-propanyl)benzene
CC(C)(C)c1cc(ccc1OC)OC
InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3
ALVJDUNBMKMTDC-UHFFFAOYSA-N
CSID:80122, http://www.chemspider.com/Chemical-Structure.80122.html (accessed 18:16, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 249.04 (Adapted Stein & Brown method) Melting Pt (deg C): 40.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.02 (Modified Grain method) Subcooled liquid VP: 0.0279 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): 15.82 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-005 atm-m3/mole Group Method: 7.73E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.232E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -2.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7349 Biowin2 (Non-Linear Model) : 0.9536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4415 (weeks-months) Biowin4 (Primary Survey Model) : 3.5682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6190 Biowin6 (MITI Non-Linear Model): 0.6033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1737 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): 3.72 Pa (0.0279 mm Hg) Log Koa (Koawin est ): 6.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E-007 Octanol/air (Koa) model: 1.42E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.91E-005 Mackay model : 6.45E-005 Octanol/air (Koa) model: 0.000113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1418 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.68E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 610.7 Log Koc: 2.786 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 = 2.430 (BCF = 268.9) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 0.00773 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.528 hours Half-Life from Model Lake : 133.5 hours (5.564 days) Removal In Wastewater Treatment: Total removal: 80.13 percent Total biodegradation: 0.15 percent Total sludge adsorption: 22.87 percent Total to Air: 57.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.865 5.95 1000 Water 13.1 900 1000 Soil 82.5 1.8e+003 1000 Sediment 3.56 8.1e+003 0 Persistence Time: 607 hr
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