ChemSpider 2D Image | 1,5-Anhydro-1-ethylidene-D-galactitol | C8H14O5

1,5-Anhydro-1-ethylidene-D-galactitol

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID4948059

  • 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

1,5-Anhydro-1-ethyliden-D-galactitol [German] [ACD/IUPAC Name]
1,5-Anhydro-1-ethylidene-D-galactitol [ACD/IUPAC Name]
1,5-Anhydro-1-éthylidène-D-galactitol [French] [ACD/IUPAC Name]
D-galacto-Oct-2-enitol, 3,7-anhydro-1,2-dideoxy-, (2Z)- [ACD/Index Name]
3,7-anhydro-1,2-dideoxygalacto-oct-2-enitol
85230-66-6 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 369.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.3±6.0 kJ/mol
Flash Point: 177.2±27.9 °C
Index of Refraction: 1.673
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.80
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.80
Polar Surface Area: 90 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 124.2±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-008  (Modified Grain method)
    Subcooled liquid VP: 3.07E-007 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):  6.907e+005
       log Kow used: -1.35 (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:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -8.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9446
   Biowin2 (Non-Linear Model)     :   0.7941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4101  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0814  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8981
   Biowin6 (MITI Non-Linear Model):   0.7118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1406
 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):  4.09E-005 Pa (3.07E-007 mm Hg)
  Log Koa (Koawin est  ): 7.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0733 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.000824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.4874 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.79 (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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.106E+007  hours   (1.294E+006 days)
    Half-Life from Model Lake : 3.388E+008  hours   (1.412E+007 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       0.00354         0.504        1000       
   Water     34.8            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.0602          1.87e+003    0          
     Persistence Time: 379 hr

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