1,2-O-(2,2,2-Trichloroethylidene)-α-D-glucofuranose

Molecular FormulaC₈H₁₁Cl₃O₆
Average mass309.528 Da
Monoisotopic mass307.962128 Da
ChemSpider ID162227

- 5 of 6 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

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

1,2-O-(2,2,2-Trichlorethyliden)-α-D-glucofuranose [German] [ACD/IUPAC Name]

1,2-O-(2,2,2-Trichloroethylidene)-α-D-glucofuranose [ACD/IUPAC Name]

1,2-O-(2,2,2-Trichloroéthylidène)-α-D-glucofuranose [French] [ACD/IUPAC Name]

1,2-O-[(1S)-2,2,2-Trichloroethylidene]-α-D-glucofuranose [ACD/IUPAC Name]

α-D-Glucofuranose, 1,2-O-(2,2,2-trichloroethylidene)- [ACD/Index Name]

1,2-O-(2,2,2-Trichloroethylidene)-?-D-glucofuranose

1,2-O-(2,2,2-Trichloroethylidene)-^a-D-glucofuranose

1,2-o-(2,2,2-trichloroethylidene)-|A-d-glucofuranose

14798-36-8 [RN]

240-016-7 [EINECS]

More...

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

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  180-184 °C Alfa Aesar A11492
- Experimental Optical Rotation:
  
  19 Alfa Aesar A11492

Miscellaneous

Safety:

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

Density:	1.8±0.1 g/cm³
Boiling Point:	504.4±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization:	89.1±6.0 kJ/mol
Flash Point:	258.9±28.7 °C
Index of Refraction:	1.587
Molar Refractivity:	58.7±0.3 cm³
#H bond acceptors:	6
#H bond donors:	3
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.10
ACD/LogD (pH 5.5):	0.95
ACD/BCF (pH 5.5):	3.13
ACD/KOC (pH 5.5):	78.75
ACD/LogD (pH 7.4):	0.95
ACD/BCF (pH 7.4):	3.13
ACD/KOC (pH 7.4):	78.75
Polar Surface Area:	88 Å²
Polarizability:	23.3±0.5 10^-24cm³
Surface Tension:	69.6±3.0 dyne/cm
Molar Volume:	174.6±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) =  0.68
    Log Kow (Exper. database match) =  1.02
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    MP  (exp database):  182-184 deg C
    Subcooled liquid VP: 4.75E-008 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):  1453
       log Kow used: 1.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4440 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  4440.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-017  atm-m3/mole
   Group Method:   6.29E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.083E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (exp database)
  Log Kaw used:  -14.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4838
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2374  (months      )
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4110
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1418
 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):  6.33E-006 Pa (4.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2241 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (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 = 0.085 (BCF = 1.217)
       log Kow used: 1.02 (expkow database)

 Volatilization from Water:
    Henry LC:  9.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+013  hours   (4.461E+011 days)
    Half-Life from Model Lake : 1.168E+014  hours   (4.867E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.38e-008       6.38         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1,2-O-(2,2,2-Trichloroethylidene)-α-D-glucofuranose

More details:

Experimental Melting Point:

Experimental Optical Rotation:

Safety:

Search ChemSpider:

Search Google: