ChemSpider 2D Image | 6-Benzyl-N-isopropyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C24H26N4

6-Benzyl-N-isopropyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC24H26N4
  • Average mass370.490 Da
  • Monoisotopic mass370.215759 Da
  • ChemSpider ID3030237

More details:

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

6-Benzyl-N-isopropyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
6-Benzyl-N-isopropyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
6-Benzyl-N-isopropyl-2,5-diméthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 2,5-dimethyl-N-(1-methylethyl)-3-phenyl-6-(phenylmethyl)- [ACD/Index Name]
(6-Benzyl-2,5-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-isopropyl-amine
6-benzyl-2,5-dimethyl-3-phenyl-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
6-benzyl-2,5-dimethyl-3-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
850719-06-1 [RN]

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

ZINC05245126 [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: 1.625
    Molar Refractivity: 115.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2541.78
    ACD/KOC (pH 5.5): 7832.93
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5000.94
    ACD/KOC (pH 7.4): 15411.22
    Polar Surface Area: 42 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 326.1±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-011  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  0.01633
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7576
   Biowin2 (Non-Linear Model)     :   0.7632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.0090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4882
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1500
 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):  1.23E-006 Pa (9.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43 
       Octanol/air (Koa) model:  1.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8150 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.882E+005
      Log Koc:  5.770 

 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 = 4.218 (BCF = 1.652e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+010  hours   (4.472E+008 days)
    Half-Life from Model Lake : 1.171E+011  hours   (4.879E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       3.5e-005        1.13         1000       
   Water     1.71            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 5.74e+003 hr

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