ChemSpider 2D Image | 5-Chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N'-[(Z)-2-furylmethylene]-2-thiophenecarbohydrazide | C17H9ClFN3O2S2

5-Chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N'-[(Z)-2-furylmethylene]-2-thiophenecarbohydrazide

  • Molecular FormulaC17H9ClFN3O2S2
  • Average mass405.854 Da
  • Monoisotopic mass404.980865 Da
  • ChemSpider ID5861229

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxylic acid, 5-chloro-, 1-(6-fluoro-2-benzothiazolyl)-2-[(1Z)-2-furanylmethylene]hydrazide [ACD/Index Name]
5-Chlor-N-(6-fluor-1,3-benzothiazol-2-yl)-N'-[(Z)-2-furylmethylen]-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
5-Chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N'-[(Z)-2-furylmethylene]-2-thiophenecarbohydrazide [ACD/IUPAC Name]
5-Chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N'-[(Z)-2-furylméthylène]-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]

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

ZINC05188203 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 553.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.4±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 103.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1781.78
ACD/KOC (pH 5.5): 7388.31
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1781.98
ACD/KOC (pH 7.4): 7389.13
Polar Surface Area: 115 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 257.4±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-011  (Modified Grain method)
    Subcooled liquid VP: 3.71E-009 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):  0.1412
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6888  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  4.95E-007 Pa (3.71E-009 mm Hg)
  Log Koa (Koawin est  ): 16.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06 
       Octanol/air (Koa) model:  8.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4436 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.323E+006
      Log Koc:  6.122 

 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 = 3.177 (BCF = 1504)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+010  hours   (6.136E+008 days)
    Half-Life from Model Lake : 1.606E+011  hours   (6.693E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       4.12e-005       2.28         1000       
   Water     2.84            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.56e+003 hr

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