ChemSpider 2D Image | 5-Amino-1-phthalazin-1-yl-1H-pyrazole-4-carbonitrile | C12H8N6

5-Amino-1-phthalazin-1-yl-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC12H8N6
  • Average mass236.232 Da
  • Monoisotopic mass236.081039 Da
  • ChemSpider ID4925110

More details:

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

1H-Pyrazole-4-carbonitrile, 5-amino-1-(1-phthalazinyl)- [ACD/Index Name]
5-Amino-1-(1-phtalazinyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-1-(1-phthalazinyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-1-(1-phthalazinyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-1-phthalazin-1-yl-1H-pyrazole-4-carbonitrile
5-amino-1-(phthalazin-1-yl)-1H-pyrazole-4-carbonitrile
5-AMINO-1-(PHTHALAZIN-1-YL)PYRAZOLE-4-CARBONITRILE
5-amino-1-phthalazinylpyrazole-4-carbonitrile

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

A4031/0171811 [DBID]
BAS 13776342 [DBID]
ZINC04771380 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 607.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.1±28.7 °C
Index of Refraction: 1.788
Molar Refractivity: 67.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.29
ACD/KOC (pH 5.5): 81.59
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 81.59
Polar Surface Area: 93 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 71.1±7.0 dyne/cm
Molar Volume: 158.8±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-010  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  584.5
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.818E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -16.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7083
   Biowin2 (Non-Linear Model)     :   0.9161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0274
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  9.65E-006 Pa (7.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  3.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2804 E-12 cm3/molecule-sec
      Half-Life =     1.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.5
      Log Koc:  1.878 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.781E+014  hours   (1.575E+013 days)
    Half-Life from Model Lake : 4.125E+015  hours   (1.719E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.79e-010       25           1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

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