ChemSpider 2D Image | MK-4965 | C20H13Cl2N5O2

MK-4965

  • Molecular FormulaC20H13Cl2N5O2
  • Average mass426.255 Da
  • Monoisotopic mass425.044617 Da
  • ChemSpider ID13173831

More details:

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

3-{5-[(6-Amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile [ACD/IUPAC Name]
3-{5-[(6-Amino-2H-pyrazolo[3,4-b]pyridin-3-yl)méthoxy]-2-chlorophénoxy}-5-chlorobenzonitrile [French] [ACD/IUPAC Name]
3-{5-[(6-Amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorphenoxy}-5-chlorbenzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 3-[5-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy]-5-chloro- [ACD/Index Name]
MK-4965
3-(5-((6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy)-2-chlorophenoxy)-5-chlorobenzonitrile
3-(Toluene-4-sulfonyloxymethyl)-piperidine-1-carboxylic acid tert-butyl ester
3-[5-({6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)-2-chlorophenoxy]-5-chlorobenzonitrile
3-[5-({6-AMINO-2H-PYRAZOLO[3,4-B]PYRIDIN-3-YL}METHOXY)-2-CHLOROPHENOXY]-5-CHLOROBENZONITRILE
3-[5-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy]-5-chlorobenzonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.738
    Molar Refractivity: 109.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 2894.59
    ACD/KOC (pH 5.5): 9775.00
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3656.22
    ACD/KOC (pH 7.4): 12347.00
    Polar Surface Area: 110 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 90.7±5.0 dyne/cm
    Molar Volume: 271.4±5.0 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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.6822
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2943 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -17.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5168
   Biowin2 (Non-Linear Model)     :   0.5395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5104  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2292
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6610
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 21.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  3.83E+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 = 215.1326 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  1.26E+005
      Log Koc:  5.100 

 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 = 2.207 (BCF = 160.9)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+016  hours   (5.451E+014 days)
    Half-Life from Model Lake : 1.427E+017  hours   (5.946E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       2.48e-008       1.19         1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.91e+003 hr

    Click to predict properties on the Chemicalize site


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