ChemSpider 2D Image | (3-Nitro-1H-pyrazol-1-yl)acetonitrile | C5H4N4O2

(3-Nitro-1H-pyrazol-1-yl)acetonitrile

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID12517972

More details:






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

(3-Nitro-1H-pyrazol-1-yl)acetonitril [German] [ACD/IUPAC Name]
(3-Nitro-1H-pyrazol-1-yl)acetonitrile [ACD/IUPAC Name]
(3-Nitro-1H-pyrazol-1-yl)acétonitrile [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetonitrile, 3-nitro- [ACD/Index Name]
1006956-03-1 [RN]
2-(3-nitro-1H-pyrazol-1-yl)acetonitrile
2-(3-nitropyrazol-1-yl)acetonitrile
2-(3-nitropyrazolyl)ethanenitrile

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

MFCD04969694 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 353.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.5±22.3 °C
Index of Refraction: 1.659
Molar Refractivity: 37.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.81
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.81
Polar Surface Area: 87 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 73.7±7.0 dyne/cm
Molar Volume: 102.1±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000254  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  4.889e+004
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2414e+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 :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2095
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4571
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 7.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  1.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6767 E-12 cm3/molecule-sec
      Half-Life =     2.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.27
      Log Koc:  1.089 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.598E+006  hours   (2.332E+005 days)
    Half-Life from Model Lake : 6.106E+007  hours   (2.544E+006 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       0.00181         54.9         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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