ChemSpider 2D Image | 4-[(2E)-2-(4-Fluorobenzylidene)hydrazino]thieno[2,3-d]pyrimidine | C13H9FN4S

4-[(2E)-2-(4-Fluorobenzylidene)hydrazino]thieno[2,3-d]pyrimidine

  • Molecular FormulaC13H9FN4S
  • Average mass272.301 Da
  • Monoisotopic mass272.053192 Da
  • ChemSpider ID7899966

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(4-Fluorbenzyliden)hydrazino]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(2E)-2-(4-Fluorobenzylidene)hydrazino]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-[(2E)-2-(4-Fluorobenzylidène)hydrazino]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-fluoro-, 2-(thieno[2,3-d]pyrimidin-4-yl)hydrazone [ACD/Index Name]
(E)-1-[(4-fluorophenyl)methylidene]-2-{thieno[2,3-d]pyrimidin-4-yl}hydrazine
478248-68-9 [RN]
4-fluorobenzenecarbaldehyde N-thieno[2,3-d]pyrimidin-4-ylhydrazone
MFCD02082444 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.2±28.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 74.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 415.54
    ACD/KOC (pH 5.5): 2489.76
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 329.49
    ACD/KOC (pH 7.4): 1974.17
    Polar Surface Area: 78 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 192.6±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 6.09E-006 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):  176.5
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1492.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.141E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1921
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1905  (months      )
   Biowin4 (Primary Survey Model) :   3.4683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0328
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2012
 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):  0.000812 Pa (6.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.0953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8791 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.617 

 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 = 1.105 (BCF = 12.74)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.001E+007  hours   (2.917E+006 days)
    Half-Life from Model Lake : 7.637E+008  hours   (3.182E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       9.87e-005       1.25         1000       
   Water     16.9            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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