ChemSpider 2D Image | N-Benzyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C20H18N4

N-Benzyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC20H18N4
  • Average mass314.384 Da
  • Monoisotopic mass314.153137 Da
  • ChemSpider ID3569460

More details:

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

N-Benzyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-Benzyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-Benzyl-5-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 5-methyl-3-phenyl-N-(phenylmethyl)- [ACD/Index Name]
877781-88-9 [RN]

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

ZINC05561595 [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: 1.658
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 216.02
    ACD/KOC (pH 5.5): 1587.08
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.83
    ACD/KOC (pH 7.4): 1747.36
    Polar Surface Area: 42 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 264.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.17E-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):  3.29
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.6927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2965
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5296
 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):  1.22E-005 Pa (9.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0546 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.057E+004
      Log Koc:  4.849 

 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 = 2.444 (BCF = 278.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+010  hours   (8.864E+008 days)
    Half-Life from Model Lake : 2.321E+011  hours   (9.67E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.89e-006       1.18         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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