ChemSpider 2D Image | 5-[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline | C29H27N5O

5-[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline

  • Molecular FormulaC29H27N5O
  • Average mass461.558 Da
  • Monoisotopic mass461.221558 Da
  • ChemSpider ID20213132

More details:

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

5-[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]chinazolin [German] [ACD/IUPAC Name]
5-[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline [ACD/IUPAC Name]
5-[3-(4-Méthoxyphényl)-1-phényl-1H-pyrazol-4-yl]-2,7,9-triméthyl-5,6-dihydropyrazolo[1,5-c]quinazoline [French] [ACD/IUPAC Name]
Pyrazolo[1,5-c]quinazoline, 5,6-dihydro-5-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2,7,9-trimethyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.5±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 138.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9164.46
ACD/KOC (pH 5.5): 23853.63
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9172.62
ACD/KOC (pH 7.4): 23874.90
Polar Surface Area: 57 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 366.5±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-015  (Modified Grain method)
    Subcooled liquid VP: 3.19E-012 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):  0.0006691
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.985E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -16.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7181
   Biowin2 (Non-Linear Model)     :   0.5808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7835  (months      )
   Biowin4 (Primary Survey Model) :   2.9498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4016
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4479
 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):  4.25E-010 Pa (3.19E-012 mm Hg)
  Log Koa (Koawin est  ): 22.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+003 
       Octanol/air (Koa) model:  3.52E+009 
   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 = 219.2796 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 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    :  1.566E+006
      Log Koc:  6.195 

 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 = 3.956 (BCF = 9047)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.586E+014  hours   (2.744E+013 days)
    Half-Life from Model Lake : 7.184E+015  hours   (2.993E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       2.79e-006       1.17         1000       
   Water     2.28            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

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