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- Charge
2,2-Dimethylhexanedioate
[O-]C(=O)C(C)(C)CCCC(=O)[O-]
InChI=1S/C8H14O4/c1-8(2,7(11)12)5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12)/p-2
BTVZFIIHBJWMOG-UHFFFAOYSA-L
Date of deprecation: 10:31, May 6, 2014 Reason for deprecation: Deprecate record: Structures identified as erroneous in external review, common reasons were; incorrect salts, polycarbanions, name-to-structure conversion errors, duplication of chemical species and covalent representation of ionic species.
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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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.89 (Adapted Stein & Brown method) Melting Pt (deg C): 114.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-005 (Modified Grain method) Subcooled liquid VP: 0.000544 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): 1.68e+004 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10461 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.782E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -9.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6261 Biowin2 (Non-Linear Model) : 0.5245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3313 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7729 Biowin6 (MITI Non-Linear Model): 0.8164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7942 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): 0.0725 Pa (0.000544 mm Hg) Log Koa (Koawin est ): 10.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E-005 Octanol/air (Koa) model: 0.0045 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00149 Mackay model : 0.0033 Octanol/air (Koa) model: 0.265 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0623 E-12 cm3/molecule-sec Half-Life = 2.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.355 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.75 Log Koc: 1.722 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: 1.10 (estimated) Volatilization from Water: Henry LC: 1.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.6E+007 hours (1.917E+006 days) Half-Life from Model Lake : 5.018E+008 hours (2.091E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 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 0.000568 50.7 1000 Water 30.4 208 1000 Soil 69.5 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 404 hr
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