Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
4,5-Dideoxy-4-ethyl-2-C-{(1E)-7-[(2R)-6-hydroxy-2-methyl-4-oxo-3,4-dihydro-2H-pyran-5-yl]-4-methylene-7-oxo-1-hepten-1-yl}-D-arabinonic acid
CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1=C(O[C@@H](CC1=O)C)O)(C(=O)O)O)O
InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,18,24-25,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,18+,21-/m0/s1
RGNQZTXMMKLPLT-KBUHGEJUSA-N
CSID:4942632, http://www.chemspider.com/Chemical-Structure.4942632.html (accessed 19:46, Jun 5, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.62 (Adapted Stein & Brown method) Melting Pt (deg C): 255.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-017 (Modified Grain method) Subcooled liquid VP: 1.67E-014 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): 99.54 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6815.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.789E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -14.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4247 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7109 (weeks-months) Biowin4 (Primary Survey Model) : 3.6924 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4535 Biowin6 (MITI Non-Linear Model): 0.0813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9280 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.23E-012 Pa (1.67E-014 mm Hg) Log Koa (Koawin est ): 16.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+006 Octanol/air (Koa) model: 4.71E+003 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 = 313.3446 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 320.9446 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.577 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.995 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.268750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 12.837500 E-17 cm3/molecule-sec [Trans-] Half-Life = 134.507 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 128.548 Min (at 7E11 mol/cm3) [Trans-isomer] 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: 2.13 (estimated) Volatilization from Water: Henry LC: 1.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.896E+012 hours (2.874E+011 days) Half-Life from Model Lake : 7.523E+013 hours (3.135E+012 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.0261 0.6 1000 Water 26.5 900 1000 Soil 73.3 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 947 hr
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