ChemSpider 2D Image | Ethylene dodecanedioate | C14H24O4

Ethylene dodecanedioate

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID37664

More details:






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

Ethylene dodecanedioate
1,4-Dioxacyclohexadecan-5,16-dion [German] [ACD/IUPAC Name]
1,4-DIOXACYCLOHEXADECANE-5,16-DIONE [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxacyclohexadécane-5,16-dione [French] [ACD/IUPAC Name]
259-423-6 [EINECS]
54982-83-1 [RN]
MFCD00022325
NBW53A4P49
1,4-dioxacyclohexadecane-5,16-quinone
4-19-00-01935 [Beilstein]
More...

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

BRN 0199405 [DBID]
ZINC04794429 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 464.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 239.1±22.4 °C
Index of Refraction: 1.439
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.52
ACD/KOC (pH 5.5): 930.22
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.52
ACD/KOC (pH 7.4): 930.22
Polar Surface Area: 53 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 258.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    MP  (exp database):  18 deg C
    BP  (exp database):  140 @ 2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.417
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  691.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9739
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8737
   Biowin6 (MITI Non-Linear Model):   0.9456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2604
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 8.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  4.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.00337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6929 E-12 cm3/molecule-sec
      Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.7
      Log Koc:  2.678 

 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 = 2.550 (BCF = 355.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8762  hours   (365.1 days)
    Half-Life from Model Lake : 9.573E+004  hours   (3989 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.725           16.4         1000       
   Water     19.7            360          1000       
   Soil      75.5            720          1000       
   Sediment  4.06            3.24e+003    0          
     Persistence Time: 591 hr




                    

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