ChemSpider 2D Image | 3,4-O-(1-Carboxyethylidene)-1-C-(2,3,4-trihydroxybutyl)-beta-D-gulopyranose | C13H22O11

3,4-O-(1-Carboxyethylidene)-1-C-(2,3,4-trihydroxybutyl)-β-D-gulopyranose

  • Molecular FormulaC13H22O11
  • Average mass354.307 Da
  • Monoisotopic mass354.116211 Da
  • ChemSpider ID121034

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

3,4-O-(1-Carboxyethyliden)-1-C-(2,3,4-trihydroxybutyl)-β-D-gulopyranose [German] [ACD/IUPAC Name]
3,4-O-(1-Carboxyethylidene)-1-C-(2,3,4-trihydroxybutyl)-β-D-gulopyranose [ACD/IUPAC Name]
3,4-O-(1-Carboxyéthylidène)-1-C-(2,3,4-trihydroxybutyl)-β-D-gulopyranose [French] [ACD/IUPAC Name]
β-D-gulo-5-Deculopyranose, 7,8-O-(1-carboxyethylidene)-4-deoxy- [ACD/Index Name]
1-Cgpe
4-O-(3,4-O-(1-Carboxyethylidene)-β-galactopyranosyl)erithritol
87810-47-7 [RN]
β-D-GALACTOPYRANOSIDE, 2,3,4-TRIHYDROXYBUTYL 3,4-O-(1-CARBOXYETHYLI DENE)-, (1(2R-(2R*,3S*)))-
β-D-Galactopyranoside, 2,3,4-trihydroxybutyl 3,4-O-(1-carboxyethylidene)-, (1(2R-(2R*,3S*)))-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 754.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.4±6.0 kJ/mol
Flash Point: 280.7±26.4 °C
Index of Refraction: 1.587
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -5.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 219.3±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) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-016  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  1e+006
       log Kow used: -3.46 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.930E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -21.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0353
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1304  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8817
   Biowin6 (MITI Non-Linear Model):   0.3821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0710
 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):  7.55E-012 Pa (5.66E-014 mm Hg)
  Log Koa (Koawin est  ): 17.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+005 
       Octanol/air (Koa) model:  1.18E+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 = 104.4951 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.262E+019  hours   (2.609E+018 days)
    Half-Life from Model Lake : 6.831E+020  hours   (2.846E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.09e-008       2.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement