ChemSpider 2D Image | N-[4-Cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide | C17H14N6O

N-[4-Cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide

  • Molecular FormulaC17H14N6O
  • Average mass318.333 Da
  • Monoisotopic mass318.122894 Da
  • ChemSpider ID4964705

More details:

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

Benzamide, N-[4-cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
N-[4-Cyan-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamid [German] [ACD/IUPAC Name]
N-[4-Cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide [ACD/IUPAC Name]
N-[4-Cyano-1-(4,6-diméthyl-2-pyrimidinyl)-1H-pyrazol-5-yl]benzamide [French] [ACD/IUPAC Name]
895328-16-2 [RN]
N-[1-(4,6-dimethylpyrimidin-2-yl)-4-cyanopyrazol-5-yl]benzamide
N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl]benzamide
N-[4-Cyano-2-(4,6-dimethyl-pyrimidin-2-yl)-2H-pyrazol-3-yl]-benzamide
N-[4-cyano-2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]benzamide

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

ASN 13558571 [DBID]
ZINC04975158 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.41
    ACD/KOC (pH 5.5): 116.57
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.41
    ACD/KOC (pH 7.4): 116.54
    Polar Surface Area: 96 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 242.7±7.0 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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-009 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):  636.2
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  448.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.465E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -18.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3506
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2314  (months      )
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1038
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9252
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 19.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  3.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5210 E-12 cm3/molecule-sec
      Half-Life =     1.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.7
      Log Koc:  2.151 

 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 = 0.123 (BCF = 1.327)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.385E+016  hours   (2.244E+015 days)
    Half-Life from Model Lake : 5.874E+017  hours   (2.448E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.58e-010       39.4         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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