Try beta.chemspider
Dimethyl 4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)isophthalate
COC(=O)Cc1c(c(cc(c1C(=O)OC)O)O)C(=O)OC
InChI=1S/C13H14O8/c1-19-9(16)4-6-10(12(17)20-2)7(14)5-8(15)11(6)13(18)21-3/h5,14-15H,4H2,1-3H3
YTWBGXSGPWBCRU-UHFFFAOYSA-N
CSID:232986, http://www.chemspider.com/Chemical-Structure.232986.html (accessed 04:42, Jun 1, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.13 (Adapted Stein & Brown method) Melting Pt (deg C): 148.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-008 (Modified Grain method) Subcooled liquid VP: 4.65E-007 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): 854.3 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.194E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4144 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9986 (weeks ) Biowin4 (Primary Survey Model) : 4.1152 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9383 Biowin6 (MITI Non-Linear Model): 0.9076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0572 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): 6.2E-005 Pa (4.65E-007 mm Hg) Log Koa (Koawin est ): 11.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0484 Octanol/air (Koa) model: 0.0667 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.795 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7483 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1784 Log Koc: 3.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.844E-001 L/mol-sec Kb Half-Life at pH 8: 28.210 days Kb Half-Life at pH 7: 282.096 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.876 (BCF = 7.513) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.001E+008 hours (4.171E+006 days) Half-Life from Model Lake : 1.092E+009 hours (4.551E+007 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.000594 2.6 1000 Water 22.3 360 1000 Soil 77.6 720 1000 Sediment 0.0831 3.24e+003 0 Persistence Time: 714 hr
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