ChemSpider 2D Image | 2-Ethylhexanoic anhydride | C16H30O3

2-Ethylhexanoic anhydride

  • Molecular FormulaC16H30O3
  • Average mass270.408 Da
  • Monoisotopic mass270.219482 Da
  • ChemSpider ID142209

More details:

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

253-195-1 [EINECS]
2-Ethylhexanoic anhydride [ACD/IUPAC Name]
2-Ethylhexansäureanhydrid [German] [ACD/IUPAC Name]
36765-89-6 [RN]
Anhydride 2-éthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 2-ethyl-, anhydride
1-Ethylhexanoic anhydride
2-Ethylhexanoic acid anhydride
2-ETHYLHEXANOICANHYDRIDE
2-ETHYLHEXANOYL 2-ETHYLHEXANOATE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 300.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.8±11.8 °C
Index of Refraction: 1.443
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4535.81
ACD/KOC (pH 5.5): 14422.04
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4535.81
ACD/KOC (pH 7.4): 14422.04
Polar Surface Area: 43 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 294.0±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00598  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7002
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -1.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.9456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2033
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2414
 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):  0.836 Pa (0.00627 mm Hg)
  Log Koa (Koawin est  ): 6.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-006 
       Octanol/air (Koa) model:  8.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  6.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7363 E-12 cm3/molecule-sec
      Half-Life =     0.840 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1153
      Log Koc:  3.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.800E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.070  hours  
  Kb Half-Life at pH 7:      10.697  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.280 (BCF = 190.5)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.578  hours
    Half-Life from Model Lake :        166  hours   (6.917 days)

 Removal In Wastewater Treatment:
    Total removal:              84.15  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    78.62  percent
    Total to Air:                4.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.94            20.2         1000       
   Water     12.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  20.2            3.24e+003    0          
     Persistence Time: 527 hr

Click to predict properties on the Chemicalize site


Advertisement