ChemSpider 2D Image | Dipivaloylmethane | C11H20O2

Dipivaloylmethane

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID63866

More details:

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

1118-71-4 [RN]
2,2,6,6-Tetramethyl-3,5-heptandion [German] [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-3,5-heptanedione [ACD/IUPAC Name]
2,2,6,6-Tétraméthyl-3,5-heptanedione [French] [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-3,5-heptanedione dipivaloylmethane
2,2,6,6-Tetramethylheptane-3,5-dione
214-268-3 [EINECS]
3,5-Heptanedione, 2,2,6,6-tetramethyl- [ACD/Index Name]
Dipivaloylmethane
(CH3)3CCOCH2COC(CH3)3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00008848 [DBID]
R8UI909HOY [DBID]
155756_ALDRICH [DBID]
87851_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 174296 [DBID]
NSC174342 [DBID]
NSC174347 [DBID]
NSC174353 [DBID]
UNII:R8UI909HOY [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 202.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 67.2±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.92
ACD/KOC (pH 5.5): 878.22
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.91
ACD/KOC (pH 7.4): 878.17
Polar Surface Area: 34 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 204.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Modified Grain method)
    Subcooled liquid VP: 0.158 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):  223.2
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3056
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5865
   Biowin6 (MITI Non-Linear Model):   0.5539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0676
 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):  21.1 Pa (0.158 mm Hg)
  Log Koa (Koawin est  ): 7.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  1.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-006 
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7078 E-12 cm3/molecule-sec
      Half-Life =     2.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.98
      Log Koc:  1.078 

 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 = 1.438 (BCF = 27.42)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4345  hours   (181 days)
    Half-Life from Model Lake : 4.751E+004  hours   (1980 days)

 Removal In Wastewater Treatment:
    Total removal:               4.21  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.752           69.2         1000       
   Water     17.1            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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