ChemSpider 2D Image | 3-Benzoylpyridine | C12H9NO

3-Benzoylpyridine

  • Molecular FormulaC12H9NO
  • Average mass183.206 Da
  • Monoisotopic mass183.068420 Da
  • ChemSpider ID20245

More details:

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

226-561-3 [EINECS]
3-Benzoylpyridine
5424-19-1 [RN]
Methanone, phenyl-3-pyridinyl- [ACD/Index Name]
Phenyl(3-pyridinyl)methanon [German] [ACD/IUPAC Name]
Phenyl(3-pyridinyl)methanone [ACD/IUPAC Name]
Phényl(3-pyridinyl)méthanone [French] [ACD/IUPAC Name]
phenyl(pyridin-3-yl)methanone
Phenyl-3-pyridinylmethanone
[5424-19-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2A1326450X [DBID]
AC-907/34123031 [DBID]
B14205_ALDRICH [DBID]
BRN 0120234 [DBID]
CCRIS 4693 [DBID]
Maybridge3_000706 [DBID]
MFCD00006394 [DBID]
NSC 13190 [DBID]
NSC13190 [DBID]
NSC34189 [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: 319.2±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: 1.88
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.33
ACD/KOC (pH 5.5): 221.88
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.40
ACD/KOC (pH 7.4): 223.05
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) =  1.88
       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):  0.00107  (Modified Grain method)
    MP  (exp database):  36-40 deg C
    BP  (exp database):  307 deg C
    Subcooled liquid VP: 0.00134 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):  1317
       log Kow used: 1.88 (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]:  1.959E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (exp database)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.864
      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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 8.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  0.000179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0142 

 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): 0.000974 (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 = -0.092 (BCF = 0.8084)
       log Kow used: 1.88 (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:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0253          121          1000       
   Water     25.4            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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