ChemSpider 2D Image | Dodecylsuccinic Anhydride | C16H28O3

Dodecylsuccinic Anhydride

  • Molecular FormulaC16H28O3
  • Average mass268.392 Da
  • Monoisotopic mass268.203857 Da
  • ChemSpider ID88579

More details:

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

2,5-Furandione, 3-dodecyldihydro- [ACD/Index Name]
219-880-4 [EINECS]
2561-85-5 [RN]
3-Dodecyldihydro-2,5-furandion [German] [ACD/IUPAC Name]
3-Dodecyldihydro-2,5-furandione [ACD/IUPAC Name]
3-Dodécyldihydro-2,5-furanedione [French] [ACD/IUPAC Name]
3-Dodecyldihydrofuran-2,5-dione
Dodecenyl succinic anhydride
Dodecylsuccinic acid anhydride
Dodecylsuccinic Anhydride
More...

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

CCRIS 698 [DBID]
HSDB 4374 [DBID]
K 12 [DBID]
NSC 77128 [DBID]
NSC77128 [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: 388.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 173.9±16.5 °C
Index of Refraction: 1.464
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3993.31
ACD/KOC (pH 5.5): 13165.22
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3993.31
ACD/KOC (pH 7.4): 13165.22
Polar Surface Area: 43 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 275.4±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  0.04063
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.998E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -1.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7282
   Biowin2 (Non-Linear Model)     :   0.7391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9044  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.4081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6441
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 8.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  5.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.00433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2568 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1363
      Log Koc:  3.135 

 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 = 2.905 (BCF = 803.6)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000471 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.708  hours
    Half-Life from Model Lake :      177.8  hours   (7.409 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.73  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.596           15.8         1000       
   Water     4.68            360          1000       
   Soil      31.6            720          1000       
   Sediment  63.1            3.24e+003    0          
     Persistence Time: 1.1e+003 hr

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