ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C22H26N6

N-[3-(1H-Imidazol-1-yl)propyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC22H26N6
  • Average mass374.482 Da
  • Monoisotopic mass374.221893 Da
  • ChemSpider ID4069906

More details:

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

N-[3-(1H-Imidazol-1-yl)propyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-5-isopropyl-2-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-5-(1-methylethyl)-3-phenyl- [ACD/Index Name]
(3-Imidazol-1-yl-propyl)-(5-isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-amine
896596-79-5 [RN]
N-(3-(1H-imidazol-1-yl)propyl)-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
N-(3-imidazol-1-ylpropyl)-2-methyl-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

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

ZINC02435801 [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: 1.651
    Molar Refractivity: 113.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 6.51
    ACD/KOC (pH 5.5): 48.93
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 167.49
    ACD/KOC (pH 7.4): 1259.00
    Polar Surface Area: 60 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 310.3±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-012  (Modified Grain method)
    Subcooled liquid VP: 5.28E-010 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):  0.2946
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.747E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5729
   Biowin2 (Non-Linear Model)     :   0.2205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1090  (months      )
   Biowin4 (Primary Survey Model) :   3.0669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3049
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6167
 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):  7.04E-008 Pa (5.28E-010 mm Hg)
  Log Koa (Koawin est  ): 17.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.6 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.0438 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.112E+004
      Log Koc:  4.852 

 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 = 3.063 (BCF = 1157)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.036E+011  hours   (2.098E+010 days)
    Half-Life from Model Lake : 5.493E+012  hours   (2.289E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       2.49e-005       1.01         1000       
   Water     6.57            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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