ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-(4-pyridinyl)ethanone | C13H10ClNO

1-(4-Chlorophenyl)-2-(4-pyridinyl)ethanone

  • Molecular FormulaC13H10ClNO
  • Average mass231.678 Da
  • Monoisotopic mass231.045090 Da
  • ChemSpider ID8574462

More details:

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

1-(4-Chlorophenyl)-2-(4-pyridinyl)ethanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-(4-pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-2-(pyridin-4-yl)ethanone
1-(4-Chlorophenyl)-2-pyridin-4-yl-ethanone
1-(4-Chlorphenyl)-2-(4-pyridinyl)ethanon [German] [ACD/IUPAC Name]
58158-45-5 [RN]
Ethanone, 1-(4-chlorophenyl)-2-(4-pyridinyl)- [ACD/Index Name]
[58158-45-5] [RN]
1-(4-Chlorophenyl)-2-(4-pyridinyl)-ethanone
1-(4-chlorophenyl)-2-(4-pyridyl)ethanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 395.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.8±22.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 34.91
    ACD/KOC (pH 5.5): 399.04
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.01
    ACD/KOC (pH 7.4): 571.60
    Polar Surface Area: 30 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 186.8±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000221 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):  2244
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1615.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.510E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3618
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1691  (months      )
   Biowin4 (Primary Survey Model) :   3.2386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1233
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2022
 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):  0.0295 Pa (0.000221 mm Hg)
  Log Koa (Koawin est  ): 10.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.00541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00366 
       Mackay model           :  0.00808 
       Octanol/air (Koa) model:  0.302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8703 E-12 cm3/molecule-sec
      Half-Life =     3.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 0.645 (BCF = 4.414)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+006  hours   (4.835E+004 days)
    Half-Life from Model Lake : 1.266E+007  hours   (5.274E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00403         89.4         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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