ChemSpider 2D Image | 2-[(Z)-1-Cyano-2-(dimethylamino)vinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile | C14H14N6

2-[(Z)-1-Cyano-2-(dimethylamino)vinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

  • Molecular FormulaC14H14N6
  • Average mass266.301 Da
  • Monoisotopic mass266.127991 Da
  • ChemSpider ID4712647

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(Z)-1-Cyan-2-(dimethylamino)vinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
2-[(Z)-1-Cyano-2-(dimethylamino)vinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
2-[(Z)-1-Cyano-2-(diméthylamino)vinyl]-5,7-diméthylpyrazolo[1,5-a]pyrimidine-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-acetonitrile, 3-cyano-α-[(dimethylamino)methylene]-5,7-dimethyl-, (αZ)- [ACD/Index Name]
2-[(1Z)-1-cyano-2-(dimethylamino)eth-1-en-1-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
338977-21-2 [RN]
MFCD00141806 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.631
    Molar Refractivity: 79.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.01
    ACD/KOC (pH 5.5): 167.81
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.01
    ACD/KOC (pH 7.4): 167.82
    Polar Surface Area: 81 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 222.1±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.64E-007 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):  4.099e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.326e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -14.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1388
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   2.9081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3104
 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):  0.000129 Pa (9.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6109 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  431.9
      Log Koc:  2.635 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.464E+012  hours   (3.11E+011 days)
    Half-Life from Model Lake : 8.143E+013  hours   (3.393E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.09e-009       2.71         1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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