ChemSpider 2D Image | 2,5-Dimethyl-3-phenyl-N-propylpyrazolo[1,5-a]pyrimidin-7-amine | C17H20N4

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

  • Molecular FormulaC17H20N4
  • Average mass280.367 Da
  • Monoisotopic mass280.168793 Da
  • ChemSpider ID1517784

More details:

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

2,5-Dimethyl-3-phenyl-N-propylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-phenyl-N-propylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
2,5-Diméthyl-3-phényl-N-propylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 2,5-dimethyl-3-phenyl-N-propyl- [ACD/Index Name]
(2,5-Dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-propyl-amine
850737-92-7 [RN]

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

ZINC02402643 [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: 1.624
    Molar Refractivity: 85.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 106.90
    ACD/KOC (pH 5.5): 870.95
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.36
    ACD/KOC (pH 7.4): 1339.14
    Polar Surface Area: 42 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 243.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  4.085
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6177
   Biowin2 (Non-Linear Model)     :   0.5184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0482
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5673
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 14.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  82.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6595 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9867
      Log Koc:  3.994 

 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 = 2.538 (BCF = 345.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.308E+008  hours   (3.462E+007 days)
    Half-Life from Model Lake : 9.063E+009  hours   (3.776E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.42e-005       1.19         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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