ChemSpider 2D Image | 2-ethylbutyric anhydride | C12H22O3

2-ethylbutyric anhydride

  • Molecular FormulaC12H22O3
  • Average mass214.301 Da
  • Monoisotopic mass214.156891 Da
  • ChemSpider ID86958

More details:






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

259-187-4 [EINECS]
2-Ethylbutanoic anhydride [ACD/IUPAC Name]
2-Ethylbutansäureanhydrid [German] [ACD/IUPAC Name]
2-ethylbutyric anhydride
54502-37-3 [RN]
Anhydride 2-éthylbutanoïque [French] [ACD/IUPAC Name]
2-ethylbutanoyl 2-ethylbutanoate
2-ethylbutyricanhydride
3-Ethyl-4-[(2-ethylbutanoyl)oxy]-4-oxobutylidyne
56190-17-1 [RN]
More...

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

03195_FLUKA [DBID]
NSC67901 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 244.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 106.9±11.3 °C
Index of Refraction: 1.434
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.70
ACD/KOC (pH 5.5): 792.02
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.70
ACD/KOC (pH 7.4): 792.02
Polar Surface Area: 43 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 228.0±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.258  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.66
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -1.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6455
   Biowin2 (Non-Linear Model)     :   0.4914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.1125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2901
 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):  31.6 Pa (0.237 mm Hg)
  Log Koa (Koawin est  ): 5.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-008 
       Octanol/air (Koa) model:  2.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-006 
       Mackay model           :  7.59E-006 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0841 E-12 cm3/molecule-sec
      Half-Life =     1.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.61
      Log Koc:  1.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.918E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.004  hours  
  Kb Half-Life at pH 7:      10.038  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.767 (BCF = 58.53)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.985  hours
    Half-Life from Model Lake :      166.2  hours   (6.926 days)

 Removal In Wastewater Treatment:
    Total removal:              19.98  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.12  percent
    Total to Air:               12.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            36.2         1000       
   Water     13.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.477           8.1e+003     0          
     Persistence Time: 809 hr




                    

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