Try beta.chemspider
- 4 of 5 defined stereocentres
(5R)-4-(4-Carboxy-2-buten-1-yl)-2,4-dideoxy-5-[(3S)-3-hydroxy-1-octen-1-yl]-D-erythro-pentopyranose
CCCCC[C@@H](C=C[C@@H]1[C@H]([C@H](CC(O1)O)O)CC=CCC(=O)O)O
InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/t13-,14-,15-,16+,18?/m0/s1
RJHNVFKNIJQTQF-RDEFKLACSA-N
CSID:2497469, http://www.chemspider.com/Chemical-Structure.2497469.html (accessed 06:26, Jun 1, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.12 (Adapted Stein & Brown method) Melting Pt (deg C): 217.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-014 (Modified Grain method) Subcooled liquid VP: 8.31E-012 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): 505.9 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1686e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.493E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -13.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8945 Biowin2 (Non-Linear Model) : 0.6357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5766 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3869 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6999 Biowin6 (MITI Non-Linear Model): 0.2708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5004 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): 1.11E-009 Pa (8.31E-012 mm Hg) Log Koa (Koawin est ): 15.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+003 Octanol/air (Koa) model: 392 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 = 210.2932 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 225.4932 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.610 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.569 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 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 : 10 Log Koc: 1.000 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: 1.79 (estimated) Volatilization from Water: Henry LC: 9.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148E+012 hours (4.782E+010 days) Half-Life from Model Lake : 1.252E+013 hours (5.217E+011 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.00436 0.567 1000 Water 24.8 208 1000 Soil 75.1 416 1000 Sediment 0.0659 1.87e+003 0 Persistence Time: 420 hr
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