ChemSpider 2D Image | p-Hexylacetophenone | C14H20O

p-Hexylacetophenone

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID110058

More details:






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

1-(4-Hexylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Hexylphenyl)ethanone [ACD/IUPAC Name]
1-(4-Hexylphényl)éthanone [French] [ACD/IUPAC Name]
37592-72-6 [RN]
4-n-Hexylacetophenone
Ethanone, 1-(4-hexylphenyl)- [ACD/Index Name]
p-Hexylacetophenone
[37592-72-6]
1-(4-Formylphenyl)-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-(4-formylphenyl)piperidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02168748 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 308.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 128.2±17.0 °C
Index of Refraction: 1.497
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2630.02
ACD/KOC (pH 5.5): 9763.42
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2630.02
ACD/KOC (pH 7.4): 9763.42
Polar Surface Area: 17 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 219.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00245 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):  4.219
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-005  atm-m3/mole
   Group Method:   7.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.200E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -2.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8202
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9487  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3977
   Biowin6 (MITI Non-Linear Model):   0.3950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4322
 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):  0.327 Pa (0.00245 mm Hg)
  Log Koa (Koawin est  ): 7.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  6.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000332 
       Mackay model           :  0.000734 
       Octanol/air (Koa) model:  0.000515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2228 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000533 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1673
      Log Koc:  3.223 

 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 = 2.061 (BCF = 115)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.05  hours
    Half-Life from Model Lake :      262.2  hours   (10.93 days)

 Removal In Wastewater Treatment:
    Total removal:              65.70  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.96  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            22.9         1000       
   Water     18.6            360          1000       
   Soil      68.9            720          1000       
   Sediment  10.6            3.24e+003    0          
     Persistence Time: 502 hr




                    

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