ChemSpider 2D Image | Diundecyl 2-butenedioate | C26H48O4

Diundecyl 2-butenedioate

  • Molecular FormulaC26H48O4
  • Average mass424.657 Da
  • Monoisotopic mass424.355255 Da
  • ChemSpider ID194037

More details:

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

2-Butènedioate de diundécyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, diundecyl ester [ACD/Index Name]
Diundecyl 2-butenedioate [ACD/IUPAC Name]
Diundecyl-2-butendioat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 497.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 233.5±19.6 °C
Index of Refraction: 1.463
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 11.25
ACD/LogD (pH 5.5): 10.55
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.55
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 53 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 458.3±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) =  11.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-007  (Modified Grain method)
    Subcooled liquid VP: 7.25E-007 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):  8.097e-007
       log Kow used: 11.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2535e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-005  atm-m3/mole
   Group Method:   1.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.04  (KowWin est)
  Log Kaw used:  -2.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1106
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1378  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1377
   Biowin6 (MITI Non-Linear Model):   0.9790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7579
 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):  9.67E-005 Pa (7.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8262 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.7572 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.65E+005
      Log Koc:  5.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.926E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.413  days   
  Kb Half-Life at pH 7:     274.127  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      100.2  hours   (4.175 days)
    Half-Life from Model Lake :       1266  hours   (52.74 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.205           7.01         1000       
   Water     3.64            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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