Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(3aR,4S,5S,7aS)-7-[(1E)-1-Hepten-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
CCCCC/C=C/C1=C([C@@H]([C@@H]([C@@H]2[C@H]1OC(=O)O2)O)O)CO
InChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3/b7-6+/t11-,12-,13-,14+/m0/s1
ZDKCZSBZBVIVCB-BALZYMCLSA-N
CSID:556951, http://www.chemspider.com/Chemical-Structure.556951.html (accessed 01:48, Apr 27, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.26 (Adapted Stein & Brown method) Melting Pt (deg C): 229.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-015 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 4694 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2995e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.723E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -8.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1901 Biowin2 (Non-Linear Model) : 0.9815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3181 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0747 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6176 Biowin6 (MITI Non-Linear Model): 0.2029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9778 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): 4.39E-011 Pa (3.29E-013 mm Hg) Log Koa (Koawin est ): 8.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E+004 Octanol/air (Koa) model: 0.000122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0097 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.0533 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.279 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min 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 : 56.61 Log Koc: 1.753 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: 0.50 (estimated) Volatilization from Water: Henry LC: 1.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.524E+006 hours (2.718E+005 days) Half-Life from Model Lake : 7.117E+007 hours (2.966E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00536 0.0267 1000 Water 42.3 208 1000 Soil 57.7 416 1000 Sediment 0.0752 1.87e+003 0 Persistence Time: 239 hr
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