ChemSpider 2D Image | Benzyl isobutyl ketone | C12H16O

Benzyl isobutyl ketone

  • Molecular FormulaC12H16O
  • Average mass176.255 Da
  • Monoisotopic mass176.120117 Da
  • ChemSpider ID190439

More details:

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

226-316-0 [EINECS]
2-Pentanone, 4-methyl-1-phenyl- [ACD/Index Name]
4-Methyl-1-phenyl-2-pentanon [German] [ACD/IUPAC Name]
4-Methyl-1-phenyl-2-pentanone [ACD/IUPAC Name]
4-Méthyl-1-phényl-2-pentanone [French] [ACD/IUPAC Name]
4-methyl-1-phenylpentan-2-one
5349-62-2 [RN]
Benzyl isobutyl ketone
Isobutyl benzyl ketone
MFCD00015639 [MDL number]
More...

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

2740 [DBID]
2Z1A62342T [DBID]
AI3-11065 [DBID]
FEMA No. 2740 [DBID]
NSC 1268 [DBID]
NSC1268 [DBID]
UNII:2Z1A62342T [DBID]
UNII-2Z1A62342T [DBID]
W274003_ALDRICH [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: 252.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 105.0±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.47
ACD/KOC (pH 5.5): 543.24
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.47
ACD/KOC (pH 7.4): 543.24
Polar Surface Area: 17 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 185.8±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0222  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  202.2
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -3.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2905
   Biowin6 (MITI Non-Linear Model):   0.2922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2356
 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):  2.92 Pa (0.0219 mm Hg)
  Log Koa (Koawin est  ): 6.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  4.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-005 
       Mackay model           :  8.22E-005 
       Octanol/air (Koa) model:  3.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3077 E-12 cm3/molecule-sec
      Half-Life =     0.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  459.9
      Log Koc:  2.663 

 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 = 1.512 (BCF = 32.5)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       84.4  hours   (3.517 days)
    Half-Life from Model Lake :       1032  hours   (43 days)

 Removal In Wastewater Treatment:
    Total removal:               5.22  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.60  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.74            17.9         1000       
   Water     19.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.338           8.1e+003     0          
     Persistence Time: 986 hr

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