ChemSpider 2D Image | Diglycolicanhydride | C4H4O4

Diglycolicanhydride

  • Molecular FormulaC4H4O4
  • Average mass116.072 Da
  • Monoisotopic mass116.010956 Da
  • ChemSpider ID70607

More details:






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

1,4-Dioxan-2,6-dion [German] [ACD/IUPAC Name]
1,4-Dioxane-2,6-dione [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxane-2,6-dione [French] [ACD/IUPAC Name]
224-761-5 [EINECS]
4480-83-5 [RN]
Diglycolic anhydride
Diglycolicanhydride
MFCD00006677 [MDL number]
"1,4-DIOXANE-2,6-DIONE"
[4480-83-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37083_FLUKA [DBID]
D103705_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 241.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 105.7±20.4 °C
Index of Refraction: 1.450
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.07
Polar Surface Area: 53 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 81.5±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.853  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.494e+005
       log Kow used: -0.45 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.223E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -3.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3449
   Biowin2 (Non-Linear Model)     :   0.1122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4077
   Biowin6 (MITI Non-Linear Model):   0.3871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3388
 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):  103 Pa (0.775 mm Hg)
  Log Koa (Koawin est  ): 3.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-008 
       Octanol/air (Koa) model:  3.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-006 
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  2.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5324 E-12 cm3/molecule-sec
      Half-Life =     3.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      91.86  hours   (3.827 days)
    Half-Life from Model Lake :       1092  hours   (45.52 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.47            72.7         1000       
   Water     46.3            360          1000       
   Soil      48.1            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 346 hr




                    

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