ChemSpider 2D Image | 2-(3-Oxo-3H-indol-2-yl)hydrazinecarbothioamide | C9H8N4OS

2-(3-Oxo-3H-indol-2-yl)hydrazinecarbothioamide

  • Molecular FormulaC9H8N4OS
  • Average mass220.251 Da
  • Monoisotopic mass220.041885 Da
  • ChemSpider ID4593328

More details:

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

2-(3-Oxo-3H-indol-2-yl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(3-Oxo-3H-indol-2-yl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-(3-Oxo-3H-indol-2-yl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
hydrazinecarbothioamide, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-, (2Z)-
Hydrazinecarbothioamide, 2-(3-oxo-3H-indol-2-yl)- [ACD/Index Name]
(2Z)-1H-indole-2,3-dione 2-thiosemicarbazone
(2Z)-2-(3-oxo-1,3-dihydro-2H-indol-2-ylidene)hydrazinecarbothioamide
(E)-2-(3-oxoindolin-2-ylidene)hydrazinecarbothioamide
[(2E)-3-OXO-1H-INDOL-2-YLIDENE]AMINOTHIOUREA
[(3-oxoindol-2-yl)amino]thiourea
More...

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

AIDS192670 [DBID]
AIDS-192670 [DBID]
CCRIS 4693 [DBID]
ZINC01468008 [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: 417.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.1±24.0 °C
    Index of Refraction: 1.790
    Molar Refractivity: 58.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.26
    ACD/KOC (pH 5.5): 41.10
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.26
    ACD/KOC (pH 7.4): 41.00
    Polar Surface Area: 112 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 67.1±7.0 dyne/cm
    Molar Volume: 137.4±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  8.289e+004
       log Kow used: -0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5054
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1189 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.31
      Log Koc:  1.970 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+009  hours   (1.253E+008 days)
    Half-Life from Model Lake :  3.28E+010  hours   (1.367E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.37e-006       1.73         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


    Advertisement