ChemSpider 2D Image | thioacetazone | C10H12N4OS

thioacetazone

  • Molecular FormulaC10H12N4OS
  • Average mass236.294 Da
  • Monoisotopic mass236.073181 Da
  • ChemSpider ID7843221
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

104-06-3 [RN]
252
acetamide, N-[4-[(E)-[(aminothioxomethyl)hydrazono]methyl]phenyl]-
Acetamide, N-[4-[(E)-[2-(aminothioxomethyl)hydrazinylidene]methyl]phenyl]- [ACD/Index Name]
Amithiozone
MFCD00022157
N-(4-{(E)-[(aminocarbonothioyl)hydrazono]methyl}phenyl)acetamide
N-(4-{(E)-[2-(aminocarbonothioyl)hydrazono]methyl}phenyl)acetamide
N-{4-[(E)-(2-carbamothioylhydrazinylidene)methyl]phenyl}acetamide
N-{4-[(E)-(Carbamothioylhydrazono)methyl]phenyl}acetamid [German] [ACD/IUPAC Name]
More...

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

MMG78X7SSR [DBID]
A 4081 [DBID]
AI3-18591 [DBID]
AIDS008369 [DBID]
AIDS-008369 [DBID]
AIDS032281 [DBID]
AIDS-032281 [DBID]
BRN 2810335 [DBID]
CBC 903150 [DBID]
NSC 3550 [DBID]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2549 (estimated with error: 89) NIST Spectra mainlib_196834
    • Retention Index (Normal Alkane):

      2038 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 104063; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.82
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 143.77
Polar Surface Area: 112 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 181.1±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    MP  (exp database):  225 dec deg C
    Subcooled liquid VP: 9.92E-007 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):  3302
       log Kow used: 1.09 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  88 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1756.6 mg/L
    Wat Sol (Exper. database match) =  88.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.723E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0554
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2860
   Biowin6 (MITI Non-Linear Model):   0.1466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7279
 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):  0.000132 Pa (9.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  1.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.45 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9837 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.84
      Log Koc:  1.963 

 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 = 0.139 (BCF = 1.377)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.302E+010  hours   (9.591E+008 days)
    Half-Life from Model Lake : 2.511E+011  hours   (1.046E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.2e-006        2.54         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement