ChemSpider 2D Image | 3-Phenyl-6-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine | C21H19N3O3

3-Phenyl-6-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID20571843

More details:

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

3-Phenyl-6-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-Phenyl-6-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-Phényl-6-(3,4,5-triméthoxyphényl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
893613-41-7 [RN]
Pyrazolo[1,5-a]pyrimidine, 3-phenyl-6-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
3-PHENYL-6-(3,4,5-TRIMETHOXY PHENYL)PYRAZOLO-[1,5-A]PYRIMIDINE
3-Phenyl-6-(3,4,5-trimethoxy-phenyl)-pyrazolo[1,5-a]pyrimidine
atoms 27 bonds 30
MFCD08056224
PYRAZOLO[1,5-A]PYRIMIDINE,3-PHENYL-6-(3,4,5-TRIMETHOXYPHENYL)-

    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: 1.618
    Molar Refractivity: 102.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 88.96
    ACD/KOC (pH 5.5): 864.63
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 88.96
    ACD/KOC (pH 7.4): 864.63
    Polar Surface Area: 58 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 293.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-011  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  3.166
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0993
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3953
 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):  1.18E-006 Pa (8.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  3.16E+003 
   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 = 247.1677 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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    :  2.817E+004
      Log Koc:  4.450 

 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 = 2.205 (BCF = 160.5)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.938E+010  hours   (4.141E+009 days)
    Half-Life from Model Lake : 1.084E+012  hours   (4.517E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       7.81e-006       1.04         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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