ChemSpider 2D Image | 5-Amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carbonitrile | C12H12N4

5-Amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC12H12N4
  • Average mass212.251 Da
  • Monoisotopic mass212.106201 Da
  • ChemSpider ID2045026

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

1H-Pyrazole-4-carbonitrile, 5-amino-1-(2,3-dimethylphenyl)- [ACD/Index Name]
5-Amino-1-(2,3-dimethylphenyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-1-(2,3-diméthylphényl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
792953-00-5 [RN]
[792953-00-5] [RN]
1H-Pyrazole-4-carbonitrile, 5-amino-1-(2,3-dimethylphenyl)- (9CI)
1H-Pyrazole-4-carbonitrile,5-amino-1-(2,3-dimethylphenyl)-(9CI)
5-Amino-1-(2,3-dimethyl-phenyl)-1H-pyrazole-4-carbonitrile
5-amino-1-(2,3-dimethylphenyl)pyrazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03884317 [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: 441.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.5±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 63.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.32
    ACD/KOC (pH 5.5): 409.58
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.32
    ACD/KOC (pH 7.4): 409.58
    Polar Surface Area: 68 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 176.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-007  (Modified Grain method)
    Subcooled liquid VP: 1.78E-005 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):  332.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  781.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.274E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8291
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5670
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 13.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9794 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168
      Log Koc:  2.225 

 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 = 0.915 (BCF = 8.225)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+010  hours   (6.369E+008 days)
    Half-Life from Model Lake : 1.668E+011  hours   (6.948E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       5.46e-007       16.1         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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