ChemSpider 2D Image | 3-(3-Chlorophenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one | C26H24ClN3O4

3-(3-Chlorophenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one

  • Molecular FormulaC26H24ClN3O4
  • Average mass477.940 Da
  • Monoisotopic mass477.145538 Da
  • ChemSpider ID12905173

More details:

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

3-(3-Chlorophenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one [ACD/IUPAC Name]
3-(3-Chlorophényl)-8-(3,4-diméthoxyphényl)-2-(méthoxyméthyl)-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one [French] [ACD/IUPAC Name]
3-(3-Chlorphenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydropyrazolo[1,5-a]chinazolin-6(7H)-on [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]quinazolin-6(7H)-one, 3-(3-chlorophenyl)-8-(3,4-dimethoxyphenyl)-8,9-dihydro-2-(methoxymethyl)- [ACD/Index Name]
3-(3-chlorophenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
3-(3-Chloro-phenyl)-8-(3,4-dimethoxy-phenyl)-2-methoxymethyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
8-(3,4-dimethoxyphenyl)-3-(3-chlorophenyl)-2-(methoxymethyl)-7,8,9,10-tetrahydropyrazolo[1,5-a]quinazolin-6-one
932208-28-1 [RN]

    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: 1.653
    Molar Refractivity: 128.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 699.16
    ACD/KOC (pH 5.5): 3782.24
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 699.16
    ACD/KOC (pH 7.4): 3782.24
    Polar Surface Area: 75 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 351.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-014  (Modified Grain method)
    Subcooled liquid VP: 2.53E-011 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):  0.07722
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -16.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3702
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2284
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1920
 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):  3.37E-009 Pa (2.53E-011 mm Hg)
  Log Koa (Koawin est  ): 20.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  889 
       Octanol/air (Koa) model:  1.72E+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 = 126.6567 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 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    :  4851
      Log Koc:  3.686 

 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 = 2.164 (BCF = 145.9)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.689E+014  hours   (2.37E+013 days)
    Half-Life from Model Lake : 6.206E+015  hours   (2.586E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       2.22e-007       2.03         1000       
   Water     3.2             4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 9.05e+003 hr

    Click to predict properties on the Chemicalize site


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