ChemSpider 2D Image | 2-Amino-3-benzoylpyridine | C12H10N2O

2-Amino-3-benzoylpyridine

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID10549773

More details:

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

(2-Amino-3-pyridinyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2-Amino-3-pyridinyl)(phenyl)methanone [ACD/IUPAC Name]
(2-Amino-3-pyridinyl)(phényl)méthanone [French] [ACD/IUPAC Name]
(2-Aminopyridin-3-yl)(phenyl)methanone
2-Amino-3-benzoylpyridine
3810-10-4 [RN]
methanone, (2-amino-3-pyridinyl)phenyl- [ACD/Index Name]
MFCD02258896 [MDL number]
(2-Amino-3-pyridinyl)phenyl-methanone
(2-aminopyridin-3-yl)-phenylmethanone
More...

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

3810104 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 403.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.7±24.6 °C
    Index of Refraction: 1.635
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.18
    ACD/KOC (pH 5.5): 242.78
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.28
    ACD/KOC (pH 7.4): 289.16
    Polar Surface Area: 56 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 163.1±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  329.6
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2025e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.021E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3998
   Biowin2 (Non-Linear Model)     :   0.1187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2622
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 12.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  2.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3983 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.7
      Log Koc:  2.474 

 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 = 0.382 (BCF = 2.412)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.18E+008  hours   (3.825E+007 days)
    Half-Life from Model Lake : 1.001E+010  hours   (4.173E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       7.49e-006       12.6         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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