ChemSpider 2D Image | 1-O-{[(3aR,5aS)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-alpha-D-glucopyranuronic acid | C21H30O8

1-O-{[(3aR,5aS)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-α-D-glucopyranuronic acid

  • Molecular FormulaC21H30O8
  • Average mass410.458 Da
  • Monoisotopic mass410.194061 Da
  • ChemSpider ID114080

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

1-O-{[(3aR,5aS)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-α-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-{[(3aR,5aS)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-α-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-{[(3aR,5aS)-1,7,7-triméthyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalén-4-yl]carbonyl}-α-D-glucopyranuronique [French] [ACD/IUPAC Name]
α-D-Glucopyranuronic acid, 1-O-[[(3aR,5aS)-1,2,3,3a,5a,6,7,8-octahydro-1,7,7-trimethylcyclopenta[c]pentalen-4-yl]carbonyl]- [ACD/Index Name]
85648-55-1 [RN]
Deoxypentalenylglucuron
β-D-Glucopyranuronic acid, 1-(1,2,3,3a,5a,6,7,8-octahydro-1,7,7-trimethylcyclopenta(c)pentalene-4-carboxylate), (1R-(1α,3aα,5aβ,8aR*))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 209.0±25.0 °C
Index of Refraction: 1.602
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 292.8±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  82.71
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9866e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.987E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -16.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5600
   Biowin2 (Non-Linear Model)     :   0.1652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8439  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9418  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8219
   Biowin6 (MITI Non-Linear Model):   0.1148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1906
 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):  3E-011 Pa (2.25E-013 mm Hg)
  Log Koa (Koawin est  ): 18.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  7.73E+005 
   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 = 104.7810 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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]:
  Total Kb for pH > 8 at 25 deg C :  1.745E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.258  years  
  Kb Half-Life at pH 7:      12.583  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.195E+014  hours   (3.831E+013 days)
    Half-Life from Model Lake : 1.003E+016  hours   (4.18E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000152        1.48         1000       
   Water     20.6            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.0951          3.24e+003    0          
     Persistence Time: 731 hr

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