ChemSpider 2D Image | 4-Benzoylpyridine | C12H9NO

4-Benzoylpyridine

  • Molecular FormulaC12H9NO
  • Average mass183.206 Da
  • Monoisotopic mass183.068420 Da
  • ChemSpider ID24905

More details:

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

14548-46-0 [RN]
238-586-7 [EINECS]
4-Benzoylpyridine
Methanone, phenyl-4-pyridinyl- [ACD/Index Name]
Phenyl(4-pyridinyl)methanon [German] [ACD/IUPAC Name]
Phenyl(4-pyridinyl)methanone [ACD/IUPAC Name]
Phényl(4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
Phenyl(pyridin-4-yl)methanon
phenyl(pyridin-4-yl)methanone
PHENYL-4-PYRIDINYLMETHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

524YQ3O21T [DBID]
MFCD00006430 [DBID]
AC-907/25014301 [DBID]
Ba 33215 [DBID]
BRN 0003864 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_000073 [DBID]
MLS000084817 [DBID]
NSC 9488 [DBID]
NSC9488 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 319.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 150.0±0.0 °C
Index of Refraction: 1.588
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.44
ACD/KOC (pH 5.5): 223.21
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.49
ACD/KOC (pH 7.4): 224.17
Polar Surface Area: 30 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 160.8±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) =  1.96
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000316  (Modified Grain method)
    MP  (exp database):  72 deg C
    BP  (exp database):  315 deg C
    Subcooled liquid VP: 0.000877 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):  1082
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.040E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.5287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3253
   Biowin6 (MITI Non-Linear Model):   0.2127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4446
 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):  0.117 Pa (0.000877 mm Hg)
  Log Koa (Koawin est  ): 8.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  0.000226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000926 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1147 E-12 cm3/molecule-sec
      Half-Life =     5.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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 = -0.015 (BCF = 0.9652)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  2.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+005  hours   (1.3E+004 days)
    Half-Life from Model Lake : 3.404E+006  hours   (1.418E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.0244          121          1000       
   Water     23.5            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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