Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,3R,4S)-3-Carboperoxy-4-dodecyl-4-hydroxy-5-oxotetrahydro-2-furancarboxylic acid
CCCCCCCCCCCC[C@@]1([C@@H]([C@@H](OC1=O)C(=O)O)C(=O)OO)O
InChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)13(16(21)26-24)14(15(19)20)25-17(18)22/h13-14,23-24H,2-12H2,1H3,(H,19,20)/t13-,14+,18-/m0/s1
DTFXURUKUSESHP-IYOUNJFTSA-N
CSID:116563, http://www.chemspider.com/Chemical-Structure.116563.html (accessed 18:23, Apr 26, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.67 (Adapted Stein & Brown method) Melting Pt (deg C): 230.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-014 (Modified Grain method) Subcooled liquid VP: 1.21E-011 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): 3262 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Peroxy Acids-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.122E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -10.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7407 Biowin2 (Non-Linear Model) : 0.9265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9628 (weeks ) Biowin4 (Primary Survey Model) : 4.0377 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7596 Biowin6 (MITI Non-Linear Model): 0.5451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8280 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): 1.61E-009 Pa (1.21E-011 mm Hg) Log Koa (Koawin est ): 11.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+003 Octanol/air (Koa) model: 0.205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.942 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6907 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.809 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 : 26.68 Log Koc: 1.426 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: 1.21 (estimated) Volatilization from Water: Henry LC: 4.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.38E+009 hours (9.917E+007 days) Half-Life from Model Lake : 2.596E+010 hours (1.082E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.424 9.62 1000 Water 35.8 360 1000 Soil 63.7 720 1000 Sediment 0.0756 3.24e+003 0 Persistence Time: 498 hr
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