- 2 of 2 defined stereocentres
(2S,3S)-2-Methyl-3-octylsuccinic acid
CCCCCCCC[C@@H]([C@H](C)C(=O)O)C(=O)O
InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17)/t10-,11-/m0/s1
CFXMOECYUQUKMY-QWRGUYRKSA-N
CSID:8928148, http://www.chemspider.com/Chemical-Structure.8928148.html (accessed 23:40, Apr 18, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.87 (Adapted Stein & Brown method) Melting Pt (deg C): 137.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-006 (Modified Grain method) Subcooled liquid VP: 2.41E-005 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): 62.42 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.574 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 : 6.93E-011 atm-m3/mole Group Method: 2.18E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.065E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -8.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8850 Biowin2 (Non-Linear Model) : 0.9352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6868 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5354 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5930 Biowin6 (MITI Non-Linear Model): 0.6427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5830 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): 0.00321 Pa (2.41E-005 mm Hg) Log Koa (Koawin est ): 12.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000934 Octanol/air (Koa) model: 0.287 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0326 Mackay model : 0.0695 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9926 E-12 cm3/molecule-sec Half-Life = 0.713 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1340 Log Koc: 3.127 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: 3.52 (estimated) Volatilization from Water: Henry LC: 2.18E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.198E+007 hours (1.749E+006 days) Half-Life from Model Lake : 4.58E+008 hours (1.908E+007 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.000663 17.1 1000 Water 18.3 208 1000 Soil 81.2 416 1000 Sediment 0.571 1.87e+003 0 Persistence Time: 466 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight