ChemSpider 2D Image | 4-[(2E)-2-(4-Fluorobenzylidene)hydrazino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine | C17H15FN4S

4-[(2E)-2-(4-Fluorobenzylidene)hydrazino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

  • Molecular FormulaC17H15FN4S
  • Average mass326.391 Da
  • Monoisotopic mass326.100159 Da
  • ChemSpider ID4693556

  • 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]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(2E)-2-(4-Fluorobenzylidene)hydrazino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-[(2E)-2-(4-Fluorobenzylidène)hydrazino]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-fluoro-, 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)hydrazone [ACD/Index Name]
4-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
493016-38-9 [RN]
N-[(E)-(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 511.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.4±30.1 °C
    Index of Refraction: 1.724
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3524.82
    ACD/KOC (pH 5.5): 10740.81
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4108.81
    ACD/KOC (pH 7.4): 12520.34
    Polar Surface Area: 78 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 228.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.04E-007 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):  1.795
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1085
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9212  (months      )
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2821
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0916
 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):  4.05E-005 Pa (3.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.074 
       Octanol/air (Koa) model:  9.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0029 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.698E+005
      Log Koc:  5.672 

 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 = 2.618 (BCF = 414.6)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.137E+007  hours   (3.39E+006 days)
    Half-Life from Model Lake : 8.876E+008  hours   (3.698E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000277        1.22         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.11            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement