ChemSpider 2D Image | 3-(4-Chlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9(4H)-one | C17H16ClN3O

3-(4-Chlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9(4H)-one

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID12243311

More details:

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

3-(4-Chlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9(4H)-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-2-méthyl-5,6,7,8-tétrahydropyrazolo[5,1-b]quinazolin-9(4H)-one [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]chinazolin-9(4H)-on [German] [ACD/IUPAC Name]
Pyrazolo[5,1-b]quinazolin-9(4H)-one, 3-(4-chlorophenyl)-5,6,7,8-tetrahydro-2-methyl- [ACD/Index Name]
3-(4-chlorophenyl)-2-methyl-4,5,6,7,8,10-hexahydropyrazolo[5,1-b]quinazolin-9-one
3-(4-Chloro-phenyl)-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-one
3-(4-CHLOROPHENYL)-2-METHYL-5,6,7,8-TETRAHYDRO-4H-PYRAZOLO[5,1-B]QUINAZOLIN-9-ONE
419550-70-2 [RN]
MMV688776

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 490.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.2±31.5 °C
    Index of Refraction: 1.719
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.54
    ACD/KOC (pH 5.5): 2330.95
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.54
    ACD/KOC (pH 7.4): 2330.95
    Polar Surface Area: 47 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 218.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.629
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -8.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2367
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0893  (months      )
   Biowin4 (Primary Survey Model) :   3.0528  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2197
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0776
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3487 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1655
      Log Koc:  3.219 

 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 = 3.096 (BCF = 1246)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+007  hours   (7.635E+005 days)
    Half-Life from Model Lake : 1.999E+008  hours   (8.329E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00163         1.91         1000       
   Water     6.54            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

    Click to predict properties on the Chemicalize site


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