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1-(3,4-Dimethoxyphenyl)-1-butanol
CCCC(c1ccc(c(c1)OC)OC)O
InChI=1S/C12H18O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8,10,13H,4-5H2,1-3H3
CKASWWHFEGBUKB-UHFFFAOYSA-N
CSID:265489, http://www.chemspider.com/Chemical-Structure.265489.html (accessed 04:57, May 6, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.43 (Adapted Stein & Brown method) Melting Pt (deg C): 80.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-005 (Modified Grain method) Subcooled liquid VP: 7.36E-005 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): 1938 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 571.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.127E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -7.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0700 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7782 (weeks ) Biowin4 (Primary Survey Model) : 3.8281 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7531 Biowin6 (MITI Non-Linear Model): 0.8382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8849 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00981 Pa (7.36E-005 mm Hg) Log Koa (Koawin est ): 9.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000306 Octanol/air (Koa) model: 0.000445 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0239 Octanol/air (Koa) model: 0.0343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0107 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.56 Log Koc: 1.659 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 = 0.283 (BCF = 1.917) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.77E+005 hours (1.987E+004 days) Half-Life from Model Lake : 5.203E+006 hours (2.168E+005 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.0317 4.5 1000 Water 22.1 360 1000 Soil 77.7 720 1000 Sediment 0.0897 3.24e+003 0 Persistence Time: 691 hr
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