ChemSpider 2D Image | MFCD00087603 | C16H30O4

MFCD00087603

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID105901

More details:






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

21668-03-1 [RN]
4-(Dodecyloxy)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(dodecyloxy)-4-oxobutanoic acid|MONO-DODECYL SUCCINATE
4-(Dodecyloxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(dodécyloxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, monododecyl ester [ACD/Index Name]
MFCD00087603
monolauryl succinate
Butanedioic acid monododecyl ester
Butanedioic acid, 1-dodecyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 404.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.0±6.0 kJ/mol
Flash Point: 136.6±17.5 °C
Index of Refraction: 1.459
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 537.33
ACD/KOC (pH 5.5): 1532.01
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 24.28
Polar Surface Area: 64 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 290.8±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-006  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.7052
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-008  atm-m3/mole
   Group Method:   6.89E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.390E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -5.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9665
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3694  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3181  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0278
   Biowin6 (MITI Non-Linear Model):   0.9690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1353
 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):  0.00256 Pa (1.92E-005 mm Hg)
  Log Koa (Koawin est  ): 11.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0406 
       Mackay model           :  0.0857 
       Octanol/air (Koa) model:  0.803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6094 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.3
      Log Koc:  2.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.337E-002  L/mol-sec
  Kb Half-Life at pH 8:     240.426  days   
  Kb Half-Life at pH 7:       6.583  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.438E+005  hours   (5992 days)
    Half-Life from Model Lake : 1.569E+006  hours   (6.538E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.146           14.6         1000       
   Water     12.4            208          1000       
   Soil      62.2            416          1000       
   Sediment  25.3            1.87e+003    0          
     Persistence Time: 570 hr




                    

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