ChemSpider 2D Image | 3-Chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile | C20H12Cl2N4O2

3-Chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

  • Molecular FormulaC20H12Cl2N4O2
  • Average mass411.241 Da
  • Monoisotopic mass410.033722 Da
  • ChemSpider ID13173753

More details:

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

3-Chlor-5-[2-chlor-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitril [German] [ACD/IUPAC Name]
3-Chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile [ACD/IUPAC Name]
3-Chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylméthoxy)phénoxy]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]- [ACD/Index Name]
3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile
3-Chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridine-3-ylmethoxy)-phenoxy]benzonitrile
920035-76-3 [RN]
Benzonitrile,3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]-

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5533.98
ACD/KOC (pH 5.5): 16612.60
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5548.37
ACD/KOC (pH 7.4): 16655.79
Polar Surface Area: 84 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 268.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.493
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.994E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -13.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.9071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0186
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4786
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 18.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  2.58E+005 
   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 = 104.5872 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 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    :  7.782E+004
      Log Koc:  4.891 

 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 = 2.418 (BCF = 261.9)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.549E+012  hours   (1.895E+011 days)
    Half-Life from Model Lake : 4.963E+013  hours   (2.068E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       4.68e-006       2.46         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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