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

N-Isopropyl-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC19H24N4
  • Average mass308.421 Da
  • Monoisotopic mass308.200104 Da
  • ChemSpider ID1498388

More details:

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

N-Isopropyl-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-Isopropyl-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-Isopropyl-2-méthyl-3-phényl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 2-methyl-N-(1-methylethyl)-3-phenyl-5-propyl- [ACD/Index Name]
2-methyl-3-phenyl-N-(propan-2-yl)-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
2-methyl-3-phenyl-N-propan-2-yl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
900263-48-1 [RN]
Isopropyl-(2-methyl-3-phenyl-5-propyl-pyrazolo[1,5-a]pyrimidin-7-yl)-amine

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

ZINC02351110 [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: 1.608
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 403.41
    ACD/KOC (pH 5.5): 2271.06
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 603.81
    ACD/KOC (pH 7.4): 3399.27
    Polar Surface Area: 42 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 39.3±7.0 dyne/cm
    Molar Volume: 274.3±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.15E-007 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):  0.4703
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6044
   Biowin2 (Non-Linear Model)     :   0.4195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3281
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 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):  8.2E-005 Pa (6.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3648 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.947E+004
      Log Koc:  4.469 

 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 = 3.238 (BCF = 1729)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.967E+008  hours   (2.07E+007 days)
    Half-Life from Model Lake : 5.419E+009  hours   (2.258E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       3.4e-005        1.14         1000       
   Water     7.58            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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