ChemSpider 2D Image | 3-(4-Chlorophenyl)-N-(3,4-dimethoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide | C21H19ClN4O4

3-(4-Chlorophenyl)-N-(3,4-dimethoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID21361697

More details:

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

3-(4-Chlorophenyl)-N-(3,4-dimethoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide [ACD/IUPAC Name]
3-(4-Chlorophényl)-N-(3,4-diméthoxyphényl)-5-oxo-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-N-(3,4-dimethoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-carboxamid [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-7-carboxamide, 3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-5-oxo- [ACD/Index Name]
pyrazolo[1,5-a]pyrimidine-7-carboxamide, 3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-6,7-dihydro-5-hydroxy-
1172031-48-9 [RN]
3-(4-Chloro-phenyl)-5-hydroxy-6,7-dihydro-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (3,4-dimethoxy-phenyl)-amide
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 111.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.36
    ACD/KOC (pH 5.5): 326.25
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 16.16
    ACD/KOC (pH 7.4): 225.72
    Polar Surface Area: 98 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 296.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-018  (Modified Grain method)
    Subcooled liquid VP: 4.32E-015 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):  13.71
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -18.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8788  (months      )
   Biowin4 (Primary Survey Model) :   3.4262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0642
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7812
 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):  5.76E-013 Pa (4.32E-015 mm Hg)
  Log Koa (Koawin est  ): 21.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+006 
       Octanol/air (Koa) model:  3.35E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.4189 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 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    :  937
      Log Koc:  2.972 

 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 = 1.267 (BCF = 18.5)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+017  hours   (7.925E+015 days)
    Half-Life from Model Lake : 2.075E+018  hours   (8.645E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.5e-005        1.37         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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