Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | 1,2-O-(2,2,2-Trichloroethylidene)hexofuranose | C8H11Cl3O6

1,2-O-(2,2,2-Trichloroethylidene)hexofuranose

  • Molecular FormulaC8H11Cl3O6
  • Average mass309.528 Da
  • Monoisotopic mass307.962128 Da
  • ChemSpider ID77572

More details:

Date of deprecation: 15:23, Jan 19, 2015
Reason for deprecation: Deprecate record: 5 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,2-O-(2,2,2-Trichlorethyliden)hexofuranose [German] [ACD/IUPAC Name]
1,2-O-(2,2,2-Trichloroethylidene)hexofuranose [ACD/IUPAC Name]
1,2-O-(2,2,2-Trichloroéthylidène)hexofuranose [French] [ACD/IUPAC Name]
Hexofuranose, 1,2-O-(2,2,2-trichloroethylidene)- [ACD/Index Name]
(R)-1,2-O-(2,2,2-Trichloroethylidene)-α-D-glucofuranose
(R)-1,2-O-(2,2,2-Trichloroethylidene)-αglucofuranose, (D)-
1,2-O-(2,2,2-Trichloroethylidene)-α-D-glucofuranose
16376-36-6 [RN]
5-(2'-Formylethyl)-4,6-dihydroxypicolinate
5-(β-Formylethyl)-4,6-dihydroxypicolinate
More...

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

NSC52806 [DBID]

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


Advertisement