Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,3S,4R)-4-Dodecyl-3,4-dihydroxy-5-oxotetrahydro-2,3-furandicarboxylic acid
O=C(O)[C@H]1OC(=O)[C@](O)([C@]1(O)C(=O)O)CCCCCCCCCCCC
InChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12-17(24)16(23)26-13(14(19)20)18(17,25)15(21)22/h13,24-25H,2-12H2,1H3,(H,19,20)(H,21,22)/t13-,17+,18-/m1/s1
NFUSNACHMOKOQN-JEBQAFNWSA-N
CSID:9581087, http://www.chemspider.com/Chemical-Structure.9581087.html (accessed 21:35, Jun 15, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.49 (Adapted Stein & Brown method) Melting Pt (deg C): 247.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.57E-016 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.3945 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1120.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -8.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6294 Biowin2 (Non-Linear Model) : 0.8107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1152 (weeks ) Biowin4 (Primary Survey Model) : 4.2698 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9959 Biowin6 (MITI Non-Linear Model): 0.8634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6411 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): 3.01E-011 Pa (2.26E-013 mm Hg) Log Koa (Koawin est ): 14.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+004 Octanol/air (Koa) model: 32.5 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 = 25.3807 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.057 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10.44 Log Koc: 1.019 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 = 0.750 (BCF = 5.623) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 2.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.867E+007 hours (1.611E+006 days) Half-Life from Model Lake : 4.218E+008 hours (1.758E+007 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.428 10.1 1000 Water 14.3 360 1000 Soil 60.3 720 1000 Sediment 25 3.24e+003 0 Persistence Time: 718 hr
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