ChemSpider 2D Image | 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 | C21H30O8

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

  • Molecular FormulaC21H30O8
  • Average mass410.458 Da
  • Monoisotopic mass410.194061 Da
  • ChemSpider ID4942632
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

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 [ACD/IUPAC Name]
4,5-Didesoxy-4-ethyl-2-C-{(1E)-7-[(2R)-6-hydroxy-2-methyl-4-oxo-3,4-dihydro-2H-pyran-5-yl]-4-methylen-7-oxo-1-hepten-1-yl}-D-arabinonsäure [German] [ACD/IUPAC Name]
Acide 4,5-didésoxy-4-éthyl-2-C-{(1E)-7-[(2R)-6-hydroxy-2-méthyl-4-oxo-3,4-dihydro-2H-pyran-5-yl]-4-méthylène-7-oxo-1-heptén-1-yl}-D-arabinonique [French] [ACD/IUPAC Name]
D-Arabinonic acid, 4,5-dideoxy-2-C-[(1E)-7-[(2R)-3,4-dihydro-6-hydroxy-2-methyl-4-oxo-2H-pyran-5-yl]-4-methylene-7-oxo-1-hepten-1-yl]-4-ethyl- [ACD/Index Name]
10088-62-7 [RN]
3-Nonenoic acid, 9-(5,6-dihydro-4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-2-hydroxy-2-(1-hydroxy-2-methylbutyl)-6-methylene-9-oxo-, (6R-(3(2S*(1R*,2S*),3E),6R*))-
D-Arabinonic acid, 4,5-dideoxy-2-C-((1E)-7-((6R)-5,6-dihydro-4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-4-methylene-7-oxo-1-heptenyl)-4-ethyl-
D-ARABINONIC ACID,4,5-DIDEOXY-2-C-[(1E)-7-[(6R)-5,6-DIHYDRO-4-HYDROXY-6-METHYL-2-OXO-2H-PYRAN-3-YL]-4-METHYLENE-7-OXO-1-HEPTEN-1-YL]-4-ETHYL-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 635.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 217.7±25.0 °C
Index of Refraction: 1.555
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 325.0±3.0 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) =  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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