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Search term: MF = 'C_{19}H_{24}N_{4}'
ChemSpider 2D Image | 5-tert-Butyl-N-isopropyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C19H24N4

5-tert-Butyl-N-isopropyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC19H24N4
  • Average mass308.421 Da
  • Monoisotopic mass308.200104 Da
  • ChemSpider ID1531406

More details:

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

5-tert-Butyl-N-isopropyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
N-Isopropyl-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-Isopropyl-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-Isopropyl-5-(2-méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 5-(1,1-dimethylethyl)-N-(1-methylethyl)-3-phenyl- [ACD/Index Name]
(5-tert-butyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-isopropyl-amine
5-(tert-butyl)-N-isopropyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
5-tert-butyl-3-phenyl-N-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
5-tert-butyl-3-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
896803-95-5 [RN]

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

ZINC02431636 [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: 1.598
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 721.44
    ACD/KOC (pH 5.5): 3732.00
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 816.98
    ACD/KOC (pH 7.4): 4226.22
    Polar Surface Area: 42 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 278.8±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-006 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):  0.6535
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3111
   Biowin2 (Non-Linear Model)     :   0.0391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1925  (months      )
   Biowin4 (Primary Survey Model) :   3.1458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2866
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7895
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2657 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.204E+004
      Log Koc:  4.343 

 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 = 3.109 (BCF = 1285)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.129E+008  hours   (1.721E+007 days)
    Half-Life from Model Lake : 4.505E+009  hours   (1.877E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       1.89e-005       1.15         1000       
   Water     6.35            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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