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4-(2,6-Dihydroxy-6-methyl-2-heptanyl)-3-hydroxybenzoic acid
CC(C)(CCCC(C)(c1ccc(cc1O)C(=O)O)O)O
InChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18)
YCUWMGPYKGLQQF-UHFFFAOYSA-N
CSID:20576637, http://www.chemspider.com/Chemical-Structure.20576637.html (accessed 13:13, Apr 25, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.98 (Adapted Stein & Brown method) Melting Pt (deg C): 185.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-011 (Modified Grain method) Subcooled liquid VP: 3.98E-009 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): 332.7 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1849.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.368E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -14.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5379 Biowin2 (Non-Linear Model) : 0.2468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2952 (weeks-months) Biowin4 (Primary Survey Model) : 3.1809 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6227 Biowin6 (MITI Non-Linear Model): 0.4535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0669 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): 5.31E-007 Pa (3.98E-009 mm Hg) Log Koa (Koawin est ): 16.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.65 Octanol/air (Koa) model: 2.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5419 E-12 cm3/molecule-sec Half-Life = 0.454 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.452 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 1.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.13E+012 hours (3.388E+011 days) Half-Life from Model Lake : 8.87E+013 hours (3.696E+012 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 2.72e-007 10.9 1000 Water 14.9 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.156 8.1e+003 0 Persistence Time: 1.69e+003 hr
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