ChemSpider 2D Image | Pinacolone Oxime | C6H13NO

Pinacolone Oxime

  • Molecular FormulaC6H13NO
  • Average mass115.174 Da
  • Monoisotopic mass115.099716 Da
  • ChemSpider ID121270

More details:

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

2-Butanone, 3,3-dimethyl-, oxime [ACD/Index Name]
N-Hydroxy-3,3-dimethyl-2-butanimin [German] [ACD/IUPAC Name]
N-Hydroxy-3,3-dimethyl-2-butanimine [ACD/IUPAC Name]
N-Hydroxy-3,3-diméthyl-2-butanimine [French] [ACD/IUPAC Name]
N-Hydroxy-3,3-dimethylbutan-2-imine
Pinacolone Oxime
3, 3-Dimethyl-2-butanone oxime
N-(3,3-dimethylbutan-2-ylidene)hydroxylamine
Pinacolin Oxime

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

NSC189815 [DBID]
ZINC00158059 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.7 mmHg at 25°C
Enthalpy of Vaporization: 45.0±6.0 kJ/mol
Flash Point: 82.3±8.0 °C
Index of Refraction: 1.425
Molar Refractivity: 33.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 129.01
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.24
ACD/KOC (pH 7.4): 129.01
Polar Surface Area: 33 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 24.9±7.0 dyne/cm
Molar Volume: 132.6±7.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.265  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  674.3
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.956E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5088
   Biowin2 (Non-Linear Model)     :   0.4134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4388
   Biowin6 (MITI Non-Linear Model):   0.4200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  31.5 Pa (0.236 mm Hg)
  Log Koa (Koawin est  ): 5.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-008 
       Octanol/air (Koa) model:  1.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-006 
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  9.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6691 E-12 cm3/molecule-sec
      Half-Life =    15.985 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.3
      Log Koc:  2.475 

 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 = 1.275 (BCF = 18.82)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.43  hours   (1.476 days)
    Half-Life from Model Lake :      476.5  hours   (19.85 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.15  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.35            384          1000       
   Water     21.6            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 938 hr

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