ChemSpider 2D Image | 5-(4-Bromophenyl)-1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline | C26H22BrN3O2

5-(4-Bromophenyl)-1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline

  • Molecular FormulaC26H22BrN3O2
  • Average mass488.376 Da
  • Monoisotopic mass487.089539 Da
  • ChemSpider ID20202641

More details:

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

3H-Pyrazolo[3,4-c]isoquinoline, 5-(4-bromophenyl)-1-ethyl-7,8-dimethoxy-3-phenyl- [ACD/Index Name]
5-(4-Bromophényl)-1-éthyl-7,8-diméthoxy-3-phényl-3H-pyrazolo[3,4-c]isoquinoléine [French] [ACD/IUPAC Name]
5-(4-Bromophenyl)-1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline [ACD/IUPAC Name]
5-(4-Bromphenyl)-1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isochinolin [German] [ACD/IUPAC Name]
5-(4-BROMOPHENYL)-1-ETHYL-7,8-DIMETHOXY-3-PHENYLPYRAZOLO[3,4-C]ISOQUINOLINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.9±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 129.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17643.82
ACD/KOC (pH 5.5): 38109.58
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17681.07
ACD/KOC (pH 7.4): 38190.05
Polar Surface Area: 49 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 351.4±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-014  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.0001908
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -14.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8513
   Biowin2 (Non-Linear Model)     :   0.7805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8148  (months      )
   Biowin4 (Primary Survey Model) :   3.0802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1476
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0001
 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):  2.85E-009 Pa (2.14E-011 mm Hg)
  Log Koa (Koawin est  ): 21.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  7.05E+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 =  44.1015 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.910 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    :  4.871E+006
      Log Koc:  6.688 

 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 = 4.294 (BCF = 1.967e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.92E+013  hours   (2.05E+012 days)
    Half-Life from Model Lake : 5.367E+014  hours   (2.236E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       4.78e-006       5.82         1000       
   Water     1.6             1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.83e+003 hr

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