ChemSpider 2D Image | Benzyl Isopropyl Ketone | C11H14O

Benzyl Isopropyl Ketone

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID68647

More details:






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

Benzyl Isopropyl Ketone
220-765-6 [EINECS]
2893-05-2 [RN]
2-Butanone, 3-methyl-1-phenyl- [ACD/Index Name]
3-Methyl-1-phenyl-2-butanon [German] [ACD/IUPAC Name]
3-Methyl-1-phenyl-2-butanone [ACD/IUPAC Name]
3-Méthyl-1-phényl-2-butanone [French] [ACD/IUPAC Name]
3-methyl-1-phenylbutan-2-one
81804S3MKM
isopropyl benzyl ketone
More...

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

AI3-11066 [DBID]
NSC406926 [DBID]
ST5407961 [DBID]
UNII:81804S3MKM [DBID]
ZINC01599545 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 237.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 93.2±7.3 °C
Index of Refraction: 1.499
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.80
ACD/KOC (pH 5.5): 346.52
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.80
ACD/KOC (pH 7.4): 346.52
Polar Surface Area: 17 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 169.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.057  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  618.4
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  387.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2828
   Biowin6 (MITI Non-Linear Model):   0.2872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2616
 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):  7.24 Pa (0.0543 mm Hg)
  Log Koa (Koawin est  ): 5.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-007 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.31E-005 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0614 E-12 cm3/molecule-sec
      Half-Life =     1.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.5
      Log Koc:  2.406 

 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 = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.1  hours   (4.462 days)
    Half-Life from Model Lake :       1275  hours   (53.12 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.69  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            31.8         1000       
   Water     27.6            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 445 hr




                    

Click to predict properties on the Chemicalize site






Advertisement