Found 59 results

Search term: MF = 'C_{20}H_{13}Cl_{2}FN_{4}O'
ChemSpider 2D Image | 4-Chloro-N-(3-chloro-4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide | C20H13Cl2FN4O

4-Chloro-N-(3-chloro-4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

  • Molecular FormulaC20H13Cl2FN4O
  • Average mass415.248 Da
  • Monoisotopic mass414.045044 Da
  • ChemSpider ID18450425

More details:

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

1H-Pyrazolo[3,4-b]pyridine-5-carboxamide, 4-chloro-N-(3-chloro-4-fluorophenyl)-3-methyl-1-phenyl- [ACD/Index Name]
4-Chlor-N-(3-chlor-4-fluorphenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-(3-chloro-4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide [ACD/IUPAC Name]
4-Chloro-N-(3-chloro-4-fluorophényl)-3-méthyl-1-phényl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide [French] [ACD/IUPAC Name]
899952-87-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 457.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.2±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3761.90
ACD/KOC (pH 5.5): 12613.06
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3653.33
ACD/KOC (pH 7.4): 12249.05
Polar Surface Area: 60 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 283.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.47E-010 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):  0.2312
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -16.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2321
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2515
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5488
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 21.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  1.15E+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 =  24.5634 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.225 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    :  6.827E+004
      Log Koc:  4.834 

 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 = 2.931 (BCF = 853.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.339E+015  hours   (1.808E+014 days)
    Half-Life from Model Lake : 4.733E+016  hours   (1.972E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       4.38e-009       10.4         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.52            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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