ChemSpider 2D Image | 7-Amino-2-methyl-3-(1-naphthyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile | C18H13N5

7-Amino-2-methyl-3-(1-naphthyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

  • Molecular FormulaC18H13N5
  • Average mass299.329 Da
  • Monoisotopic mass299.117096 Da
  • ChemSpider ID6339112

More details:

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

7-Amino-2-methyl-3-(1-naphthyl)pyrazolo[1,5-a]pyrimidin-6-carbonitril [German] [ACD/IUPAC Name]
7-Amino-2-methyl-3-(1-naphthyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile [ACD/IUPAC Name]
7-Amino-2-méthyl-3-(1-naphtyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-6-carbonitrile, 7-amino-2-methyl-3-(1-naphthalenyl)- [ACD/Index Name]
7-amino-2-methyl-3-(naphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
7-amino-2-methyl-3-naphthalen-1-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
7-Amino-2-methyl-3-naphthalen-1-yl-pyrazolo[1,5-a]pyrimidine-6-carbonitrile
895361-58-7 [RN]

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

ZINC06669800 [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: 1.738
    Molar Refractivity: 89.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.35
    ACD/KOC (pH 5.5): 1276.54
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.47
    ACD/KOC (pH 7.4): 1277.51
    Polar Surface Area: 80 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 221.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-011  (Modified Grain method)
    Subcooled liquid VP: 7.58E-009 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):  0.6496
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -13.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.8882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2455  (months      )
   Biowin4 (Primary Survey Model) :   3.1738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5769
 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):  1.01E-006 Pa (7.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97 
       Octanol/air (Koa) model:  5.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2443 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8468
      Log Koc:  3.928 

 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 = 1.920 (BCF = 83.09)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.896E+012  hours   (1.623E+011 days)
    Half-Life from Model Lake :  4.25E+013  hours   (1.771E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       2.18e-007       2.12         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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