ChemSpider 2D Image | 1,5-dimethylpyrazole-4-carbonitrile | C6H7N3

1,5-dimethylpyrazole-4-carbonitrile

  • Molecular FormulaC6H7N3
  • Average mass121.140 Da
  • Monoisotopic mass121.063995 Da
  • ChemSpider ID4095352

More details:

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

1,5-Dimethyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
1,5-Dimethyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
1,5-Diméthyl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
1,5-dimethylpyrazole-4-carbonitrile
1H-Pyrazole-4-carbonitrile, 1,5-dimethyl- [ACD/Index Name]
856860-16-7 [RN]
[856860-16-7] [RN]
1,5-dimethyl-4-cyanopyrazole
2,3-Dimethyl-1H-2λ'-5'-pyrazol-4-yl cyanide
AC1NKGYM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/008344 [DBID]
ZINC02537522 [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: 239.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 98.9±21.8 °C
    Index of Refraction: 1.566
    Molar Refractivity: 36.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.82
    ACD/KOC (pH 5.5): 53.47
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.82
    ACD/KOC (pH 7.4): 53.47
    Polar Surface Area: 42 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 110.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0695  (Modified Grain method)
    Subcooled liquid VP: 0.0998 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):  1.363e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10040 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.128E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -4.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0515
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4735
   Biowin6 (MITI Non-Linear Model):   0.4278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2893
 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):  13.3 Pa (0.0998 mm Hg)
  Log Koa (Koawin est  ): 5.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  3.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  2.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0487 E-12 cm3/molecule-sec
      Half-Life =     1.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.77
      Log Koc:  1.198 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      768.3  hours   (32.01 days)
    Half-Life from Model Lake :       8473  hours   (353.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.19            42.4         1000       
   Water     43.6            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0836          3.24e+003    0          
     Persistence Time: 381 hr

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