ChemSpider 2D Image | 5-Methylhexan-3-one | C12H12N2

5-Methylhexan-3-one

  • Molecular FormulaC12H12N2
  • Average mass184.237 Da
  • Monoisotopic mass184.100052 Da
  • ChemSpider ID109576

More details:

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

5-Methylhexan-3-one
1,2-Benzenedicarbonitrile, 4-(1,1-dimethylethyl)- [ACD/Index Name]
251-166-8 [EINECS]
32703-80-3 [RN]
4-(2-Méthyl-2-propanyl)phtalonitrile [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phthalonitril [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phthalonitrile [ACD/IUPAC Name]
4-tert-Butylphthalonitrile
MFCD00060112 [MDL number]
[32703-80-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

423122_ALDRICH [DBID]
ZINC00396073 [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: 331.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 152.7±19.8 °C
Index of Refraction: 1.531
Molar Refractivity: 54.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.51
ACD/KOC (pH 5.5): 1223.65
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.51
ACD/KOC (pH 7.4): 1223.65
Polar Surface Area: 48 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 175.9±5.0 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000241  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  78.72
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-006  atm-m3/mole
   Group Method:   8.10E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.422E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0899
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4008
   Biowin6 (MITI Non-Linear Model):   0.1813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 7.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  4.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.00037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6011 E-12 cm3/molecule-sec
      Half-Life =    17.793 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2237
      Log Koc:  3.350 

 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 = 1.607 (BCF = 40.49)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      982.5  hours   (40.94 days)
    Half-Life from Model Lake : 1.083E+004  hours   (451.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            427          1000       
   Water     17.5            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.399           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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