ChemSpider 2D Image | Glycol diformate | C4H6O4

Glycol diformate

  • Molecular FormulaC4H6O4
  • Average mass118.088 Da
  • Monoisotopic mass118.026611 Da
  • ChemSpider ID11870

More details:

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

1,2-Diformyloxyethane
1,2-Ethandiyldiformiat [German] [ACD/IUPAC Name]
1,2-Ethanediol diformate
1,2-Ethanediol, diformate [ACD/Index Name]
1,2-Ethanediyl diformate [ACD/IUPAC Name]
211-077-7 [EINECS]
629-15-2 [RN]
Diformiate de 1,2-éthanediyle [French] [ACD/IUPAC Name]
Ethane-1,2-diyl diformate
Ethylene Glycol Diformate
More...

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

46098_FLUKA [DBID]
AI3-15351 [DBID]
BRN 1746362 [DBID]
NSC 8831 [DBID]
NSC8831 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      947 (estimated with error: 89) NIST Spectra mainlib_236411

    • Retention Index (Normal Alkane):

      1523.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 629152; Active phase: HP-Wax; Data type: Normal alkane RI; Authors: Gallet, G.; Erlandsson, B.; Albertsson, A.-C.; Karlsson, S., Thermal oxidation of poly(ethylene oxide-propylene oxide-ethylene oxide) triblock copolymer: focus on low molecular weight degradation products, Polym. Degrad. Stab., 77, 2002, 55-66.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 175.0±13.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 86.2±18.2 °C
Index of Refraction: 1.395
Molar Refractivity: 24.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.50
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.50
Polar Surface Area: 53 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 101.9±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -102.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  174 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.959e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5055e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   1.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.063E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0397
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2186  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1353  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1471
   Biowin6 (MITI Non-Linear Model):   0.9924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2318
 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):  156 Pa (1.17 mm Hg)
  Log Koa (Koawin est  ): 3.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  1.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-007 
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  9.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6762 E-12 cm3/molecule-sec
      Half-Life =     2.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.222
      Log Koc:  0.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.458E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.981  hours  
  Kb Half-Life at pH 7:       1.242  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3596  hours   (149.8 days)
    Half-Life from Model Lake : 3.932E+004  hours   (1638 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            69.8         1000       
   Water     42.5            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 447 hr

Click to predict properties on the Chemicalize site


Advertisement