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2,3-Dimethoxy-5-methyl-1,4-benzenediol
CC1=CC(=C(C(=C1O)OC)OC)O
InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3
DSBZYDDWLLIJJS-UHFFFAOYSA-N
CSID:9358112, http://www.chemspider.com/Chemical-Structure.9358112.html (accessed 05:22, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.71 Log Kow (Exper. database match) = 1.05 Exper. Ref: Rich,PR (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.03 (Adapted Stein & Brown method) Melting Pt (deg C): 110.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-005 (Modified Grain method) Subcooled liquid VP: 0.000118 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): 6663 log Kow used: 1.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-013 atm-m3/mole Group Method: 5.73E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.147E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (exp database) Log Kaw used: -11.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2100 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7138 (weeks-months) Biowin4 (Primary Survey Model) : 3.7471 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7336 Biowin6 (MITI Non-Linear Model): 0.7853 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7272 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): 0.0157 Pa (0.000118 mm Hg) Log Koa (Koawin est ): 12.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000191 Octanol/air (Koa) model: 0.299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00684 Mackay model : 0.015 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0752 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 386.8 Log Koc: 2.587 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 = 0.108 (BCF = 1.284) log Kow used: 1.05 (expkow database) Volatilization from Water: Henry LC: 5.73E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.387E+007 hours (5.778E+005 days) Half-Life from Model Lake : 1.513E+008 hours (6.303E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000734 1.27 1000 Water 40.1 900 1000 Soil 59.8 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
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