ChemSpider 2D Image | Pivalic anhydride | C10H18O3

Pivalic anhydride

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID14500

More details:

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

1538-75-6 [RN]
2,2-Dimethylpropanoic anhydride [ACD/IUPAC Name]
2,2-dimethylpropanoyl 2,2-dimethylpropanoate
2,2-Dimethylpropansäureanhydrid [German] [ACD/IUPAC Name]
2,2-Dimethylpropionic anhydride
216-263-1 [EINECS]
Anhydride 2,2-diméthylpropanoïque [French] [ACD/IUPAC Name]
MFCD00008842 [MDL number]
Pivalic anhydride
PROPANOIC ACID, 2,2-DIMETHYL-, ANHYDRIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

143502_ALDRICH [DBID]
80903_FLUKA [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: 193.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.32
ACD/KOC (pH 5.5): 341.70
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.32
ACD/KOC (pH 7.4): 341.70
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 194.3±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.511  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  193 deg C
    VP  (exp database):  4.40E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  752.7
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3876.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -2.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  58.7 Pa (0.44 mm Hg)
  Log Koa (Koawin est  ): 4.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-008 
       Octanol/air (Koa) model:  4.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  3.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.92
      Log Koc:  1.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.415E+002  L/mol-sec
  Kb Half-Life at pH 8:      18.006  minutes
  Kb Half-Life at pH 7:       3.001  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.953 (BCF = 8.978)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.49  hours
    Half-Life from Model Lake :      174.3  hours   (7.264 days)

 Removal In Wastewater Treatment:
    Total removal:              10.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                8.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.71            256          1000       
   Water     26.8            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 512 hr

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