ChemSpider 2D Image | 1-t-Butyl-2-hexanone | C10H20O

1-t-Butyl-2-hexanone

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID475323

More details:






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

1-t-Butyl-2-hexanone
2,2-Dimethyl-4-octanon [German] [ACD/IUPAC Name]
2,2-Dimethyl-4-octanone [ACD/IUPAC Name]
2,2-Diméthyl-4-octanone [French] [ACD/IUPAC Name]
4-Octanone, 2,2-dimethyl- [ACD/Index Name]
22319-52-4 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 190.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 54.3±12.1 °C
Index of Refraction: 1.421
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.10
ACD/KOC (pH 5.5): 1190.68
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.10
ACD/KOC (pH 7.4): 1190.68
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 190.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  162.9
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-004  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6045
   Biowin2 (Non-Linear Model)     :   0.6123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.7393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4221
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  130 Pa (0.973 mm Hg)
  Log Koa (Koawin est  ): 4.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-008 
       Octanol/air (Koa) model:  2.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.35E-007 
       Mackay model           :  1.85E-006 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0216 E-12 cm3/molecule-sec
      Half-Life =     1.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.4
      Log Koc:  2.010 

 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 = 1.681 (BCF = 47.92)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.644  hours
    Half-Life from Model Lake :      133.7  hours   (5.569 days)

 Removal In Wastewater Treatment:
    Total removal:              23.91  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.75  percent
    Total to Air:               18.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.24            32           1000       
   Water     19.5            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.385           3.24e+003    0          
     Persistence Time: 378 hr




                    

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