ChemSpider 2D Image | 7-Cyclopropylpyrazolo[1,5-a]pyrimidine-3-carbonitrile | C10H8N4

7-Cyclopropylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

  • Molecular FormulaC10H8N4
  • Average mass184.197 Da
  • Monoisotopic mass184.074890 Da
  • ChemSpider ID1226438

More details:

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

7-Cyclopropylpyrazolo[1,5-a]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
7-Cyclopropylpyrazolo[1,5-a]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
7-Cyclopropylpyrazolo[1,5-a]pyrimidine-3-carbonitrile [French] [ACD/IUPAC Name]
866132-04-9 [RN]
Pyrazolo[1,5-a]pyrimidine-3-carbonitrile, 7-cyclopropyl- [ACD/Index Name]
7-cyclopropyl-8-hydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
cyclopropylpyrazoloapyrimidinecarbonitrile
MFCD03305760 [MDL number]

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

ZINC01399429 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.790
    Molar Refractivity: 53.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.17
    ACD/KOC (pH 5.5): 96.66
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.17
    ACD/KOC (pH 7.4): 96.66
    Polar Surface Area: 54 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 66.4±7.0 dyne/cm
    Molar Volume: 125.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000296 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):  1169
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6659.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.572E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0215
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2901
   Biowin6 (MITI Non-Linear Model):   0.1881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2284
 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):  0.0395 Pa (0.000296 mm Hg)
  Log Koa (Koawin est  ): 10.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-005 
       Octanol/air (Koa) model:  0.00329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00274 
       Mackay model           :  0.00604 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3629 E-12 cm3/molecule-sec
      Half-Life =     1.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.56
      Log Koc:  1.639 

 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 = 0.551 (BCF = 3.558)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+007  hours   (4.345E+005 days)
    Half-Life from Model Lake : 1.138E+008  hours   (4.74E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000842        27.4         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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