ChemSpider 2D Image | Ethylene sebacate | C12H20O4

Ethylene sebacate

  • Molecular FormulaC12H20O4
  • Average mass228.285 Da
  • Monoisotopic mass228.136154 Da
  • ChemSpider ID2297455

More details:

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

1,4-Dioxacyclotetradecan-5,14-dion [German] [ACD/IUPAC Name]
1,4-Dioxacyclotetradecane-5,14-dione [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxacyclotétradécane-5,14-dione [French] [ACD/IUPAC Name]
226-959-7 [EINECS]
5578-82-5 [RN]
Ethylene sebacate
1,4dioxa-Cyclotetradecane-5,14-dione
1,4-Dioxatetradecane-5,14-dione
4-19-00-01932 [Beilstein]
42783-27-7 [RN]
More...

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

BRN 0174377 [DBID]
ZINC04015272 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 442.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 230.2±25.2 °C
    Index of Refraction: 1.439
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.05
    ACD/KOC (pH 5.5): 368.81
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.05
    ACD/KOC (pH 7.4): 368.81
    Polar Surface Area: 53 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 223.4±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-006  (Modified Grain method)
    Subcooled liquid VP: 1.01E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.26
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2823.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   5.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.525E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9872
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9177
   Biowin6 (MITI Non-Linear Model):   0.9606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0203
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 7.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  7.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.000622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8668 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.147 

 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 = 1.794 (BCF = 62.23)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.654E+004  hours   (689 days)
    Half-Life from Model Lake : 1.805E+005  hours   (7522 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.582           20           1000       
   Water     19.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.516           3.24e+003    0          
     Persistence Time: 626 hr

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