ChemSpider 2D Image | 2-(5,7-Dimethyl-2-oxo-2H-indol-3-yl)hydrazinecarbothioamide | C11H12N4OS

2-(5,7-Dimethyl-2-oxo-2H-indol-3-yl)hydrazinecarbothioamide

  • Molecular FormulaC11H12N4OS
  • Average mass248.304 Da
  • Monoisotopic mass248.073181 Da
  • ChemSpider ID4551188

More details:

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

2-(5,7-Dimethyl-2-oxo-2H-indol-3-yl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(5,7-Dimethyl-2-oxo-2H-indol-3-yl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-(5,7-Diméthyl-2-oxo-2H-indol-3-yl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(5,7-dimethyl-2-oxo-2H-indol-3-yl)- [ACD/Index Name]
[(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino]thiourea
17765-88-7 [RN]
3-{[(aminothioxomethyl)amino]azamethylene}-5,7-dimethyl-1H-benzo[d]azolin-2-one
5,7-DIMETHYL ISATIN-3-THIOSEMICARBAZONE
5,7-dimethyl-1H-indole-2,3-dione 3-thiosemicarbazone
5,7-dimethylisatin, 3-thiosemicarbazone
More...

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

BIM-0022244.P001 [DBID]
CBMicro_022109 [DBID]
ZINC00436283 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 438.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 219.1±31.5 °C
Index of Refraction: 1.730
Molar Refractivity: 67.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.78
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.29
Polar Surface Area: 112 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 167.8±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  2066
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7436.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.835E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -9.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8395
   Biowin2 (Non-Linear Model)     :   0.8979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0380
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 11.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.0324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.0095 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.312 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4420
      Log Koc:  3.645 

 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 = 0.263 (BCF = 1.832)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.804E+008  hours   (1.168E+007 days)
    Half-Life from Model Lake : 3.059E+009  hours   (1.275E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.93e-005       0.774        1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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