ChemSpider 2D Image | Glycol dibutyrate | C10H18O4

Glycol dibutyrate

  • Molecular FormulaC10H18O4
  • Average mass202.247 Da
  • Monoisotopic mass202.120514 Da
  • ChemSpider ID119744

More details:






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

1,2-Ethandiyl-dibutanoat [German] [ACD/IUPAC Name]
1,2-Ethanediyl dibutanoate
105-72-6 [RN]
3VO2OV3 [WLN]
Butanoic acid, 1,2-ethanediyl ester [ACD/Index Name]
Dibutanoate de 1,2-éthanediyle [French] [ACD/IUPAC Name]
Ethane-1,2-diyl dibutanoate
Ethane-1,2-diyl dibutyrate [ACD/IUPAC Name]
Ethylene glycol di-n-butyrate
Glycol dibutyrate
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 116.7±18.2 °C
Index of Refraction: 1.431
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.06
ACD/KOC (pH 5.5): 318.72
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.06
ACD/KOC (pH 7.4): 318.72
Polar Surface Area: 53 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 200.6±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) =  2.37
    Log Kow (Exper. database match) =  2.16
       Exper. Ref:  Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0261  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5.9 deg C
    BP  (exp database):  250.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  609.3
       log Kow used: 2.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  694.95 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-006  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (exp database)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9996
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0326  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0952
   Biowin6 (MITI Non-Linear Model):   0.9852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1766
 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):  3.4 Pa (0.0255 mm Hg)
  Log Koa (Koawin est  ): 6.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  5.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  4.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0207 E-12 cm3/molecule-sec
      Half-Life =     1.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.09
      Log Koc:  1.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.730E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.387  days   
  Kb Half-Life at pH 7:     293.868  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3560  hours   (148.3 days)
    Half-Life from Model Lake : 3.895E+004  hours   (1623 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       1.63            36.6         1000       
   Water     26.5            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 516 hr




                    

Click to predict properties on the Chemicalize site






Advertisement