ChemSpider 2D Image | 4-[(2E)-2-(3,4-Difluorobenzylidene)hydrazino]-1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine | C19H14F2N6O

4-[(2E)-2-(3,4-Difluorobenzylidene)hydrazino]-1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC19H14F2N6O
  • Average mass380.351 Da
  • Monoisotopic mass380.119720 Da
  • ChemSpider ID7879063

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(3,4-Difluorbenzyliden)hydrazino]-1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(2E)-2-(3,4-Difluorobenzylidene)hydrazino]-1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-[(2E)-2-(3,4-Difluorobenzylidène)hydrazino]-1-(3-méthoxyphényl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
4-[(2E)-2-(3,4-difluorobenzylidene)hydrazinyl]-1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidine
benzaldehyde, 3,4-difluoro-, 2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazone [ACD/Index Name]
N-[1-(3,4-Difluoro-phenyl)-meth-(E)-ylidene]-N'-[1-(3-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-hydrazine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1198.28
ACD/KOC (pH 5.5): 5505.69
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 463.99
ACD/KOC (pH 7.4): 2131.86
Polar Surface Area: 77 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 270.0±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  22.75
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.432E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -15.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9216
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4866  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1087
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 18.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  5.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.0832 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+005
      Log Koc:  5.309 

 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 = 1.329 (BCF = 21.32)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.619E+014  hours   (1.091E+013 days)
    Half-Life from Model Lake : 2.857E+015  hours   (1.19E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       8.55e-010       1.06         1000       
   Water     10.4            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 5.21e+003 hr

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