ChemSpider 2D Image | 2-(5,7-Dichloro-2-oxo-2H-indol-3-yl)-N-(4-methoxyphenyl)hydrazinecarbothioamide | C16H12Cl2N4O2S

2-(5,7-Dichloro-2-oxo-2H-indol-3-yl)-N-(4-methoxyphenyl)hydrazinecarbothioamide

  • Molecular FormulaC16H12Cl2N4O2S
  • Average mass395.263 Da
  • Monoisotopic mass394.005798 Da
  • ChemSpider ID4508243

More details:

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

2-(5,7-Dichlor-2-oxo-2H-indol-3-yl)-N-(4-methoxyphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(5,7-Dichloro-2-oxo-2H-indol-3-yl)-N-(4-methoxyphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-(5,7-Dichloro-2-oxo-2H-indol-3-yl)-N-(4-méthoxyphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(5,7-dichloro-2-oxo-2H-indol-3-yl)-N-(4-methoxyphenyl)- [ACD/Index Name]
5,7-Dichloro-1H-indole-2,3-dione 3-(N-(4-methoxyphenyl)thiosemicarbazone)
79560-74-0 [RN]

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

AIDS125468 [DBID]
AIDS-125468 [DBID]
NCI60_041604 [DBID]
NCIMech_000014 [DBID]
NCIOpen2_008732 [DBID]
NSC73306 [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: 490.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.6±31.5 °C
Index of Refraction: 1.713
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.03
ACD/KOC (pH 5.5): 487.48
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 28.82
ACD/KOC (pH 7.4): 350.95
Polar Surface Area: 107 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 253.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  3.472
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0185 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6787
   Biowin2 (Non-Linear Model)     :   0.2026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8670  (months      )
   Biowin4 (Primary Survey Model) :   3.3588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4671
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1914
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9239 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140855 E-17 cm3/molecule-sec
      Half-Life =     8.136 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.215E+004
      Log Koc:  4.345 

 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 = 1.982 (BCF = 95.99)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.151E+010  hours   (2.146E+009 days)
    Half-Life from Model Lake : 5.619E+011  hours   (2.341E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       5.82e-005       1.34         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.757           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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