ChemSpider 2D Image | N-(2,4-Dichlorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide | C19H14Cl2N4O2

N-(2,4-Dichlorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide

  • Molecular FormulaC19H14Cl2N4O2
  • Average mass401.246 Da
  • Monoisotopic mass400.049377 Da
  • ChemSpider ID21367002

More details:

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

N-(2,4-Dichlorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide [ACD/IUPAC Name]
N-(2,4-Dichlorophényl)-5-oxo-3-phényl-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide [French] [ACD/IUPAC Name]
N-(2,4-Dichlorphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-carboxamid [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-7-carboxamide, N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-5-oxo-3-phenyl- [ACD/Index Name]
pyrazolo[1,5-a]pyrimidine-7-carboxamide, N-(2,4-dichlorophenyl)-6,7-dihydro-5-hydroxy-3-phenyl-
1172524-78-5 [RN]
AKOS005590777
MCULE-4913479823
MolPort-005-976-273
MolPort-008-350-031
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.723
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 68.35
    ACD/KOC (pH 5.5): 698.25
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 50.32
    ACD/KOC (pH 7.4): 514.02
    Polar Surface Area: 80 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 262.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-017  (Modified Grain method)
    Subcooled liquid VP: 3.52E-014 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):  8.397
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.678E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -16.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5299
   Biowin2 (Non-Linear Model)     :   0.0971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8671  (months      )
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2365
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2576
 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):  4.69E-012 Pa (3.52E-014 mm Hg)
  Log Koa (Koawin est  ): 19.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E+005 
       Octanol/air (Koa) model:  4.35E+006 
   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 =  88.8234 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 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    :  2995
      Log Koc:  3.476 

 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 = 1.603 (BCF = 40.08)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.687E+014  hours   (3.62E+013 days)
    Half-Life from Model Lake : 9.477E+015  hours   (3.949E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000324        2.89         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.264           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement