ChemSpider 2D Image | (2E,6S)-6-(alpha-L-Arabinopyranosyloxy)-2,6-dimethyl-2,7-octadienoic acid | C15H24O7

(2E,6S)-6-(α-L-Arabinopyranosyloxy)-2,6-dimethyl-2,7-octadienoic acid

  • Molecular FormulaC15H24O7
  • Average mass316.347 Da
  • Monoisotopic mass316.152191 Da
  • ChemSpider ID4943020

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E,6S)-6-(α-L-Arabinopyranosyloxy)-2,6-dimethyl-2,7-octadienoic acid [ACD/IUPAC Name]
(2E,6S)-6-(α-L-Arabinopyranosyloxy)-2,6-dimethyl-2,7-octadiensäure [German] [ACD/IUPAC Name]
2,7-Octadienoic acid, 6-(α-L-arabinopyranosyloxy)-2,6-dimethyl-, (2E,6S)- [ACD/Index Name]
Acide (2E,6S)-6-(α-L-arabinopyranosyloxy)-2,6-diméthyl-2,7-octadiénoïque [French] [ACD/IUPAC Name]
(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid
2,7-Octadienoic acid, 6-(α-L-arabinopyranosyloxy)-2,6-dimethyl-, (S-(E))-
6 A-ARABINOSYLOXY-2,6-DIMETHYL-2,7-OCTADIENOIC ACID
6α-Arabinosyloxy-2,6-dimethyl-2,7-octadienoic acid
92751-87-6 [RN]
Apodoa
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 560.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 205.3±23.6 °C
Index of Refraction: 1.547
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.67
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 247.7±5.0 cm3

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):  476.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  2285
       log Kow used: 1.21 (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:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.915E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -15.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2672
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7000
   Biowin6 (MITI Non-Linear Model):   0.1758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2089
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 16.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  1.03E+004 
   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 = 109.9958 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+014  hours   (4.567E+012 days)
    Half-Life from Model Lake : 1.196E+015  hours   (4.983E+013 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       2.1e-006        1.42         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr

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