ChemSpider 2D Image | Isatin Thiosemicarbazone | C9H8N4OS

Isatin Thiosemicarbazone

  • Molecular FormulaC9H8N4OS
  • Average mass220.251 Da
  • Monoisotopic mass220.041885 Da
  • ChemSpider ID4510345

More details:

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

(2Z)-2-(2-Oxo-1,2-dihydro-3H-indol-3-yliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-2-(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-2-(2-Oxo-1,2-dihydro-3H-indol-3-ylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
[(3Z)-2-OXO-1H-INDOL-3-YLIDENE]AMINOTHIOUREA
{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea
2-(2-Oxo-1,2-dihydro-3H-indol-3-yliden)-1-hydrazinecarbothioamide
2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazine-1-carbothioamide
2-(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide
2,3-INDOLEDIONE 3-THIOSEMICARBAZONE
487-16-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

487-16-1, 1165809-20-0 [DBID]
AI3-51987 [DBID]
AIDS025970 [DBID]
AIDS-025970 [DBID]
CBDivE_001125 [DBID]
GS 1752 [DBID]
MLS000595029 [DBID]
NSC 721 [DBID]
NSC721 [DBID]
SMR000184416 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.790
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 107.78
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 96.32
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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  1236
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -10.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8528
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1647
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0259
 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):  0.000668 Pa (5.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  0.00647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.3500 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1651
      Log Koc:  3.218 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.484E+008  hours   (2.702E+007 days)
    Half-Life from Model Lake : 7.074E+009  hours   (2.947E+008 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       2.24e-005       1.02         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 985 hr

Click to predict properties on the Chemicalize site


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