ChemSpider 2D Image | 3-(PYRAZOL-1-YL)PROPANENITRILE | C6H7N3

3-(PYRAZOL-1-YL)PROPANENITRILE

  • Molecular FormulaC6H7N3
  • Average mass121.140 Da
  • Monoisotopic mass121.063995 Da
  • ChemSpider ID5385998

More details:

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

1H-Pyrazole-1-propanenitrile [ACD/Index Name]
3-(1H-Pyrazol-1-yl)propanenitrile [ACD/IUPAC Name]
3-(1H-Pyrazol-1-yl)propanenitrile [French] [ACD/IUPAC Name]
3-(1H-Pyrazol-1-yl)propannitril [German] [ACD/IUPAC Name]
3-(PYRAZOL-1-YL)PROPANENITRILE
88393-88-8 [RN]
[88393-88-8] [RN]
3-(1-H-pyrazol-1-yl)propanenitrile
3-pyrazol-1-ylpropanenitrile
3-Pyrazol-1-yl-propionitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02755748 [DBID]
ZINC02584631 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 272.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 118.5±22.6 °C
    Index of Refraction: 1.563
    Molar Refractivity: 36.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.70
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.70
    Polar Surface Area: 42 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 112.6±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0239  (Modified Grain method)
    Subcooled liquid VP: 0.0401 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):  4.273e+004
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2889e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.915E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -5.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9969
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5469
   Biowin6 (MITI Non-Linear Model):   0.6182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6018
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.35 Pa (0.0401 mm Hg)
  Log Koa (Koawin est  ): 5.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-007 
       Octanol/air (Koa) model:  1.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  1.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3304 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.62
      Log Koc:  1.293 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+004  hours   (618.7 days)
    Half-Life from Model Lake : 1.621E+005  hours   (6753 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       0.49            7.07         1000       
   Water     43              360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0796          3.24e+003    0          
     Persistence Time: 429 hr

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