Try beta.chemspider
- Double-bond stereo
2-Hydroxy-2-{2-[(9Z)-9-octadecen-1-yloxy]-2-oxoethyl}succinic acid
CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(CC(=O)O)(C(=O)O)O
InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(27)20-24(30,23(28)29)19-21(25)26/h9-10,30H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)/b10-9-
QPXDCWRAUMXWMG-KTKRTIGZSA-N
CSID:4942683, http://www.chemspider.com/Chemical-Structure.4942683.html (accessed 05:40, May 4, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.94 (Adapted Stein & Brown method) Melting Pt (deg C): 247.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-015 (Modified Grain method) Subcooled liquid VP: 9E-013 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): 0.04164 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.811E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -10.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7809 Biowin2 (Non-Linear Model) : 0.9011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1767 (weeks ) Biowin4 (Primary Survey Model) : 4.3249 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0220 Biowin6 (MITI Non-Linear Model): 0.9038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9447 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): 1.2E-010 Pa (9E-013 mm Hg) Log Koa (Koawin est ): 17.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E+004 Octanol/air (Koa) model: 5.83E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.3375 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.9375 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8337 Log Koc: 3.921 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.446E-003 L/mol-sec Kb Half-Life at pH 8: 15.191 years Kb Half-Life at pH 7: 151.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 2.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.247E+009 hours (1.77E+008 days) Half-Life from Model Lake : 4.634E+010 hours (1.931E+009 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 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 0.0499 1.26 1000 Water 5.24 360 1000 Soil 32.5 720 1000 Sediment 62.2 3.24e+003 0 Persistence Time: 1.12e+003 hr
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