- Double-bond stereo
- 6 of 6 defined stereocentres
(1R,3E,6S)-1,2:5,6-Dianhydro-3,4-dideoxy-1-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-propen-1-yl]-D-threo-hex-3-enitol
C[C@H]([C@@H]1[C@@H](O1)/C=C/[C@H]2[C@@H](O2)[C@@H](C=C)O)O
InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/b5-4+/t6-,7-,8+,9+,10-,11+/m1/s1
DLVJMFOLJOOWFS-VJIFSZOSSA-N
CSID:17346597, http://www.chemspider.com/Chemical-Structure.17346597.html (accessed 09:13, Mar 29, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.38 (Adapted Stein & Brown method) Melting Pt (deg C): 90.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-006 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 2459 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.066E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -9.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2692 Biowin2 (Non-Linear Model) : 0.0097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0327 (weeks ) Biowin4 (Primary Survey Model) : 3.7809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3857 Biowin6 (MITI Non-Linear Model): 0.0860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0340 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): 0.00204 Pa (1.53E-005 mm Hg) Log Koa (Koawin est ): 11.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00147 Octanol/air (Koa) model: 0.0281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0504 Mackay model : 0.105 Octanol/air (Koa) model: 0.692 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.1491 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 108.7491 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.269 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.180 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0779 (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]: Total Ka (acid-catalyzed) at 25 deg C : 1.021E+004 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.393E+003 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 11.316 minutes [cis-isomer] Ka Half-Life at pH 7: 48.271 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.370 (BCF = 2.345) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 5.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.628E+008 hours (6.783E+006 days) Half-Life from Model Lake : 1.776E+009 hours (7.399E+007 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000118 1.1 1000 Water 30.5 360 1000 Soil 69.4 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 640 hr
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