Try beta.chemspider
{2-[(2-Ethylhexyl)oxy]-5-methoxy-1,4-phenylene}dimethanol
CCCCC(CC)COc1cc(c(cc1CO)OC)CO
InChI=1S/C17H28O4/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13,18-19H,4-7,10-12H2,1-3H3
PSRBIXMJUOUTQH-UHFFFAOYSA-N
CSID:3315423, http://www.chemspider.com/Chemical-Structure.3315423.html (accessed 20:28, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.15 (Adapted Stein & Brown method) Melting Pt (deg C): 153.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 2.17E-008 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): 4.138 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: 3.46E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.991E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2961 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0462 (weeks ) Biowin4 (Primary Survey Model) : 4.1023 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6457 Biowin6 (MITI Non-Linear Model): 0.6725 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6598 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): 2.89E-006 Pa (2.17E-008 mm Hg) Log Koa (Koawin est ): 12.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04 Octanol/air (Koa) model: 0.331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.6982 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.29 Log Koc: 1.718 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 = 1.800 (BCF = 63.04) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.52E+006 hours (1.883E+005 days) Half-Life from Model Lake : 4.931E+007 hours (2.055E+006 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.101 2.96 1000 Water 18.4 360 1000 Soil 78.6 720 1000 Sediment 2.85 3.24e+003 0 Persistence Time: 646 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight