ChemSpider 2D Image | 5-Amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile | C10H7ClN4

5-Amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC10H7ClN4
  • Average mass218.642 Da
  • Monoisotopic mass218.035919 Da
  • ChemSpider ID554550

More details:






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

1H-Pyrazole-4-carbonitrile, 5-amino-1-(4-chlorophenyl)- [ACD/Index Name]
51516-67-7 [RN]
5-Amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-1-(4-chlorophényl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-1-(4-chlorphenyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
MFCD00052031 [MDL number]
[51516-67-7]
2-(Chloromethyl)pyrimidine [ACD/IUPAC Name]
'51516-67-7
5-AMINO-1- -1H-PYRAZOLE-4-CARBONITRILE
More...

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

659398_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_001852 [DBID]
SDCCGMLS-0065863.P001 [DBID]
ZINC00093021 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13340]
    • Safety:

      20/21/22 Novochemy [NC-13340]
      20/21/22-36/37/38 Alfa Aesar H27358
      20/21/36/37/39 Novochemy [NC-13340]
      6.1 Alfa Aesar H27358
      9-26-36/37 Alfa Aesar H27358
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar H27358
      GHS07; GHS09 Novochemy [NC-13340]
      H302-H312-H332-H315-H319-H335 Alfa Aesar H27358
      H332; H403 Novochemy [NC-13340]
      HARMFUL / IRRITANT Alfa Aesar H27358
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27358
      P309+P311; P211; P242 Novochemy [NC-13340]
      R52/53 Novochemy [NC-13340]
      Warning Alfa Aesar H27358
      Warning Novochemy [NC-13340]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 424.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.4±27.3 °C
Index of Refraction: 1.686
Molar Refractivity: 59.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.80
ACD/KOC (pH 5.5): 305.55
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.80
ACD/KOC (pH 7.4): 305.56
Polar Surface Area: 68 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 154.9±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  744.8
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1838.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.635E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -11.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5343
   Biowin2 (Non-Linear Model)     :   0.6514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3212
 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):  0.00304 Pa (2.28E-005 mm Hg)
  Log Koa (Koawin est  ): 13.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000987 
       Octanol/air (Koa) model:  7.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0344 
       Mackay model           :  0.0732 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5839 E-12 cm3/molecule-sec
      Half-Life =     1.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0538 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.53
      Log Koc:  1.998 

 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 = 0.569 (BCF = 3.703)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+010  hours   (1.061E+009 days)
    Half-Life from Model Lake : 2.778E+011  hours   (1.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.87e-007       29.9         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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