ChemSpider 2D Image | 5-Amino-1-(6-anilino-4-pyrimidinyl)-3-methyl-1H-pyrazole-4-carbonitrile | C15H13N7

5-Amino-1-(6-anilino-4-pyrimidinyl)-3-methyl-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC15H13N7
  • Average mass291.311 Da
  • Monoisotopic mass291.123230 Da
  • ChemSpider ID10160694

More details:

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

1H-Pyrazole-4-carbonitrile, 5-amino-3-methyl-1-[6-(phenylamino)-4-pyrimidinyl]- [ACD/Index Name]
5-Amino-1-(6-anilino-4-pyrimidinyl)-3-methyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-1-(6-anilino-4-pyrimidinyl)-3-methyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-1-(6-anilino-4-pyrimidinyl)-3-méthyl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-amino-1-(6-anilinopyrimidin-4-yl)-3-methylpyrazole-4-carbonitrile
957497-74-4 [RN]
KKHDASYTGZCACZ-UHFFFAOYSA-N

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

AP-501/43371953 [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: 580.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.1±30.1 °C
    Index of Refraction: 1.726
    Molar Refractivity: 83.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.26
    ACD/KOC (pH 5.5): 244.77
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.28
    ACD/KOC (pH 7.4): 245.01
    Polar Surface Area: 105 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 210.9±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-010  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  1567
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -18.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   0.8888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.0818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2993
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5412
 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):  6E-006 Pa (4.5E-008 mm Hg)
  Log Koa (Koawin est  ): 19.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  7.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  751.6
      Log Koc:  2.876 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+017  hours   (7.797E+015 days)
    Half-Life from Model Lake : 2.041E+018  hours   (8.506E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.64e-012       1.28         1000       
   Water     45.3            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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