ChemSpider 2D Image | 1-(4-Isobutylphenyl)-1-propanone | C13H18O


  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID97872

More details:

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

1-(4-Isobutylphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(4-Isobutylphenyl)-1-propanone [ACD/IUPAC Name]
1-(4-Isobutylphényl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(2-methylpropyl)phenyl]- [ACD/Index Name]
261-922-9 [EINECS]

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

MFCD00100435 [DBID]
ZINC02144727 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 286.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 116.9±16.5 °C
Index of Refraction: 1.498
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 410.83
ACD/KOC (pH 5.5): 2585.04
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 410.83
ACD/KOC (pH 7.4): 2585.04
Polar Surface Area: 17 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 203.7±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0066  (Modified Grain method)
    Subcooled liquid VP: 0.00915 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):  15.09
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-005  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -2.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7185
   Biowin2 (Non-Linear Model)     :   0.6060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2409
   Biowin6 (MITI Non-Linear Model):   0.1994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4379
 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):  1.22 Pa (0.00915 mm Hg)
  Log Koa (Koawin est  ): 6.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-006 
       Octanol/air (Koa) model:  2.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-005 
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.000184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5172 E-12 cm3/molecule-sec
      Half-Life =     1.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  796.5
      Log Koc:  2.901 

 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 = 1.626 (BCF = 42.28)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.56  hours
    Half-Life from Model Lake :      274.5  hours   (11.44 days)

 Removal In Wastewater Treatment:
    Total removal:              36.94  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    34.57  percent
    Total to Air:                2.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            27           1000       
   Water     13.9            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  4.24            8.1e+003     0          
     Persistence Time: 1.06e+003 hr


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