ChemSpider 2D Image | 2-Methyl-N-(3-methylbutyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine | C24H26N4

2-Methyl-N-(3-methylbutyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC24H26N4
  • Average mass370.490 Da
  • Monoisotopic mass370.215759 Da
  • ChemSpider ID4093539

More details:

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

2-Methyl-N-(3-methylbutyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
2-Methyl-N-(3-methylbutyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
2-Méthyl-N-(3-méthylbutyl)-3,5-diphénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 2-methyl-N-(3-methylbutyl)-3,5-diphenyl- [ACD/Index Name]
(3-Methyl-butyl)-(2-methyl-3,5-diphenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-amine
902010-79-1 [RN]

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

ZINC05323989 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 115.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4098.84
    ACD/KOC (pH 5.5): 12941.69
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4641.12
    ACD/KOC (pH 7.4): 14653.91
    Polar Surface Area: 42 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 327.0±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-011  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  0.01824
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.163E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.5040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2146  (months      )
   Biowin4 (Primary Survey Model) :   3.1461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3670
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6999
 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):  5.39E-007 Pa (4.04E-009 mm Hg)
  Log Koa (Koawin est  ): 17.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57 
       Octanol/air (Koa) model:  8.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.7285 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.562E+005
      Log Koc:  5.817 

 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 = 4.175 (BCF = 1.495e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.826E+009  hours   (3.261E+008 days)
    Half-Life from Model Lake : 8.538E+010  hours   (3.557E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.000114        1.16         1000       
   Water     1.79            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.66e+003 hr

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