ChemSpider 2D Image | 1-Phenyl-4-cyano-5-aminopyrazole | C10H8N4

1-Phenyl-4-cyano-5-aminopyrazole

  • Molecular FormulaC10H8N4
  • Average mass184.197 Da
  • Monoisotopic mass184.074890 Da
  • ChemSpider ID71581

More details:

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

1H-Pyrazole-4-carbonitrile, 5-amino-1-phenyl- [ACD/Index Name]
1-Phenyl-4-cyano-5-aminopyrazole
226-253-9 [EINECS]
5334-43-0 [RN]
5-Amino-1-phenyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-1-phényl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-1-Phenylpyrazole-4-Carbonitrile
5-amino-4-cyano-1-phenyl-1h-pyrazole
[5334-43-0] [RN]
More...

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

MFCD00020730 [DBID]
389595_ALDRICH [DBID]
AN-647/13068004 [DBID]
CCRIS 4693 [DBID]
Enamine_001890 [DBID]
MLS000055483 [DBID]
NSC1414 [DBID]
SMR000065990 [DBID]
ZINC00360882 [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: 402.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±24.6 °C
Index of Refraction: 1.670
Molar Refractivity: 54.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.22
ACD/KOC (pH 5.5): 143.29
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 143.29
Polar Surface Area: 68 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 145.6±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-006  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  3970
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7618.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -11.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8612
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1274
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  0.00855 Pa (6.41E-005 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000351 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2162 E-12 cm3/molecule-sec
      Half-Life =     1.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.45
      Log Koc:  1.789 

 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 = 0.072 (BCF = 1.181)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+010  hours   (7.229E+008 days)
    Half-Life from Model Lake : 1.893E+011  hours   (7.886E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.01e-007       25.1         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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