ChemSpider 2D Image | glycolide | C4H4O4

glycolide

  • Molecular FormulaC4H4O4
  • Average mass116.072 Da
  • Monoisotopic mass116.010956 Da
  • ChemSpider ID58895

More details:

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

1,4-Dioxan-2,5-dion [German] [ACD/IUPAC Name]
1,4-Dioxan-2,5-dione
1,4-Dioxane-2,5-dione [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxane-2,5-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
2,5-p-Dioxanedione
207-954-9 [EINECS]
502-97-6 [RN]
glycolide
MFCD00081108 [MDL number]
YRZ676PGU6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 403079 [DBID]
NSC403079 [DBID]
ZINC04284649 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 322.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 181.5±19.4 °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: -2.43
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.40
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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00394  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.108e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3647e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-006  atm-m3/mole
   Group Method:   1.17E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -3.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0406
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2231  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0937
   Biowin6 (MITI Non-Linear Model):   0.9894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9398
 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):  0.525 Pa (0.00394 mm Hg)
  Log Koa (Koawin est  ): 4.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-006 
       Octanol/air (Koa) model:  5.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  4.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9265 E-12 cm3/molecule-sec
      Half-Life =    11.544 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046
      Log Koc:  0.020 

 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: 0.81 (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:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.7             277          1000       
   Water     42.6            360          1000       
   Soil      49.6            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 372 hr

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