ChemSpider 2D Image | MFCD04198005 | C19H18N4

MFCD04198005

  • Molecular FormulaC19H18N4
  • Average mass302.373 Da
  • Monoisotopic mass302.153137 Da
  • ChemSpider ID1535762

More details:

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

1-Butyl-3-phenyl-1H-pyrazolo[3,4-b]chinoxalin [German] [ACD/IUPAC Name]
1-Butyl-3-phenyl-1H-pyrazolo[3,4-b]quinoxaline [ACD/IUPAC Name]
1-Butyl-3-phényl-1H-pyrazolo[3,4-b]quinoxaline [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]quinoxaline, 1-butyl-3-phenyl- [ACD/Index Name]
MFCD04198005
1-butyl-3-phenylpyrazolo[4,3-b]quinoxaline
1-butyl-3-phenyl-pyrazolo[4,3-b]quinoxaline
848916-68-7 [RN]

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

MLS000557569 [DBID]
SMR000148485 [DBID]
ZINC02439929 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 510.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 262.3±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1029.08
    ACD/KOC (pH 5.5): 4987.83
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1029.09
    ACD/KOC (pH 7.4): 4987.86
    Polar Surface Area: 44 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 248.4±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.78E-008 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):  0.2677
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -8.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8401
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0352
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1239
 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):  1.17E-005 Pa (8.78E-008 mm Hg)
  Log Koa (Koawin est  ): 12.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2946 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.446E+004
      Log Koc:  4.736 

 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 = 2.490 (BCF = 308.8)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+007  hours   (5.811E+005 days)
    Half-Life from Model Lake : 1.521E+008  hours   (6.339E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0175          12.6         1000       
   Water     15.6            360          1000       
   Soil      81.7            720          1000       
   Sediment  2.7             3.24e+003    0          
     Persistence Time: 794 hr

    Click to predict properties on the Chemicalize site


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