ChemSpider 2D Image | 2-Chloro-1-(4-ethylphenyl)-1-propanone | C11H13ClO

2-Chloro-1-(4-ethylphenyl)-1-propanone

  • Molecular FormulaC11H13ClO
  • Average mass196.673 Da
  • Monoisotopic mass196.065491 Da
  • ChemSpider ID2578612

More details:

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

1-Propanone, 2-chloro-1-(4-ethylphenyl)- [ACD/Index Name]
2-Chlor-1-(4-ethylphenyl)-1-propanon [German] [ACD/IUPAC Name]
2-Chloro-1-(4-ethylphenyl)-1-propanone [ACD/IUPAC Name]
2-Chloro-1-(4-éthylphényl)-1-propanone [French] [ACD/IUPAC Name]
2-Chloro-1-(4-ethyl-phenyl)-propan-1-one
132560-66-8 [RN]
1-Propanone, 2-chloro-1-(4-ethylphenyl)- (9CI)
2-chloro-1-(4-ethylphenyl)propan-1-one
2-Chloro-4'-ethylpropiophenone
MFCD03988521 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 293.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 158.1±13.7 °C
Index of Refraction: 1.519
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.49
ACD/KOC (pH 5.5): 1235.64
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.49
ACD/KOC (pH 7.4): 1235.64
Polar Surface Area: 17 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 182.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00537  (Modified Grain method)
    Subcooled liquid VP: 0.00817 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):  58.66
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -3.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6040
   Biowin2 (Non-Linear Model)     :   0.1805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1732
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3990
 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):  1.09 Pa (0.00817 mm Hg)
  Log Koa (Koawin est  ): 6.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.95E-005 
       Mackay model           :  0.00022 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4925 E-12 cm3/molecule-sec
      Half-Life =     1.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  440.9
      Log Koc:  2.644 

 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 = 1.065 (BCF = 11.62)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.6  hours   (5.151 days)
    Half-Life from Model Lake :       1466  hours   (61.09 days)

 Removal In Wastewater Treatment:
    Total removal:              10.90  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.39  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            39.5         1000       
   Water     17.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.975           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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