ChemSpider 2D Image | 2-[(Z)-1-Cyano-2-phenylvinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile | C18H13N5

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

  • Molecular FormulaC18H13N5
  • Average mass299.329 Da
  • Monoisotopic mass299.117096 Da
  • ChemSpider ID4744330

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(Z)-1-Cyan-2-phenylvinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
2-[(Z)-1-Cyano-2-phenylvinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
2-[(Z)-1-Cyano-2-phénylvinyl]-5,7-diméthylpyrazolo[1,5-a]pyrimidine-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-acetonitrile, 3-cyano-5,7-dimethyl-α-(phenylmethylene)-, (αZ)- [ACD/Index Name]
1164556-51-7 [RN]
2-[(1Z)-1-cyano-2-phenyleth-1-en-1-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
2-[(Z)-1-cyano-2-phenyl-vinyl]-5,7-dimethyl-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
MFCD00141786 [MDL number]

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

MLS000543432 [DBID]
SMR000169401 [DBID]

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: 1.656
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 152.51
ACD/KOC (pH 5.5): 1271.81
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 152.51
ACD/KOC (pH 7.4): 1271.81
Polar Surface Area: 78 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 248.8±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-010  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  18.99
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -12.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4565
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2452  (months      )
   Biowin4 (Primary Survey Model) :   3.1533  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3354
 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):  7.41E-006 Pa (5.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4761 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.952 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7790
      Log Koc:  3.892 

 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 = 1.599 (BCF = 39.69)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+011  hours   (7.619E+009 days)
    Half-Life from Model Lake : 1.995E+012  hours   (8.311E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       6.43e-007       5.8          1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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