ChemSpider 2D Image | 2-Chloro-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzamide | C16H11ClN4O

2-Chloro-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzamide

  • Molecular FormulaC16H11ClN4O
  • Average mass310.738 Da
  • Monoisotopic mass310.062134 Da
  • ChemSpider ID1219147

More details:

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

2-Chlor-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[2-(3-pyridinyl)-4-pyrimidinyl]- [ACD/Index Name]
2-chloro-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzenecarboxamide
2-chloro-N-[2-(pyridin-3-yl)pyrimidin-4-yl]benzamide
478046-51-4 [RN]
MFCD02186467 [MDL number]

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

MLS000327239 [DBID]
SMR000179750 [DBID]
ZINC01390000 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 366.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.5±27.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.44
    ACD/KOC (pH 5.5): 482.96
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.40
    ACD/KOC (pH 7.4): 482.48
    Polar Surface Area: 68 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 225.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  57.15
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.585E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4728
   Biowin2 (Non-Linear Model)     :   0.0858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0375  (months      )
   Biowin4 (Primary Survey Model) :   3.4208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0308
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4473
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 17.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  5.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4376 E-12 cm3/molecule-sec
      Half-Life =     2.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2458
      Log Koc:  3.391 

 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 = 1.346 (BCF = 22.18)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.093E+013  hours   (8.723E+011 days)
    Half-Life from Model Lake : 2.284E+014  hours   (9.516E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.52e-008       57.8         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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