ChemSpider 2D Image | 6-chloro-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]quinoline | C17H12ClN3

6-chloro-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]quinoline

  • Molecular FormulaC17H12ClN3
  • Average mass293.750 Da
  • Monoisotopic mass293.071960 Da
  • ChemSpider ID803064

More details:

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

1H-Pyrazolo[3,4-b]quinoline, 6-chloro-3-methyl-4-phenyl-
2H-Pyrazolo[3,4-b]quinoline, 6-chloro-3-methyl-4-phenyl- [ACD/Index Name]
6-Chlor-3-methyl-4-phenyl-2H-pyrazolo[3,4-b]chinolin [German] [ACD/IUPAC Name]
6-chloro-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]quinoline
6-Chloro-3-méthyl-4-phényl-2H-pyrazolo[3,4-b]quinoléine [French] [ACD/IUPAC Name]
6-Chloro-3-methyl-4-phenyl-2H-pyrazolo[3,4-b]quinoline [ACD/IUPAC Name]
313534-09-7 [RN]

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

ZINC00507576 [DBID]

    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: 1.737
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3102.89
    ACD/KOC (pH 5.5): 10986.65
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3099.17
    ACD/KOC (pH 7.4): 10973.46
    Polar Surface Area: 42 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 215.9±3.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  0.2037
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.199E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -9.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6080
   Biowin2 (Non-Linear Model)     :   0.3096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0484
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4832
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  45.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9814 E-12 cm3/molecule-sec
      Half-Life =     1.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.264E+005
      Log Koc:  5.102 

 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 = 2.642 (BCF = 438.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.472E+008  hours   (1.447E+007 days)
    Half-Life from Model Lake : 3.788E+009  hours   (1.578E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000944        28.6         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.4             8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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