ChemSpider 2D Image | 7-Amino-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | C14H11N5O

7-Amino-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

  • Molecular FormulaC14H11N5O
  • Average mass265.270 Da
  • Monoisotopic mass265.096375 Da
  • ChemSpider ID3045161

More details:

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

338394-48-2 [RN]
7-Amino-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
7-Amino-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
7-Amino-6-(4-méthoxyphényl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carbonitrile, 7-amino-6-(4-methoxyphenyl)- [ACD/Index Name]
7-Amino-6-(4-methoxy-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
MFCD00138896 [MDL number]

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

ZINC02508394 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 74.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.57
    ACD/KOC (pH 5.5): 213.10
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.58
    ACD/KOC (pH 7.4): 213.20
    Polar Surface Area: 89 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 191.9±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  979.1
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4967.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -14.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0819
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0841
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1793 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.6
      Log Koc:  2.507 

 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 = 0.231 (BCF = 1.702)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.669E+012  hours   (2.779E+011 days)
    Half-Life from Model Lake : 7.275E+013  hours   (3.031E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.06e-008       3.46         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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