ChemSpider 2D Image | TSC | CH5N3S

TSC

  • Molecular FormulaCH5N3S
  • Average mass91.135 Da
  • Monoisotopic mass91.020416 Da
  • ChemSpider ID2005980

More details:



Featured data source



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

201-184-7 [EINECS]
79-19-6 [RN]
Hydrazincarbothioamid [German] [ACD/IUPAC Name]
Hydrazinecarbothioamide [ACD/Index Name] [ACD/IUPAC Name]
Hydrazinecarbothioamide [French] [ACD/Index Name] [ACD/IUPAC Name]
hydrazinethiocarbamide
MFCD00007620 [MDL number]
Thiocarbamoyl hydrazide
Thiosemicarbazide
TSC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6056O8W6ET [DBID]
89050_FLUKA [DBID]
89051_FLUKA [DBID]
AI3-16319 [DBID]
AIDS018538 [DBID]
AIDS-018538 [DBID]
CCRIS 1416 [DBID]
HSDB 6050 [DBID]
NCGC00091884-01 [DBID]
NSC 2213 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Poison - may be fatal if swallowed. Note low LD50s below. , ORL-RAT LD50 9 mg kg-1, IPR-MUS LD50 1 mg kg-1, IVN-MUS LD50 13 mg kg-1, IPR-GPG LD50 24 mg kg-1, ORL-DOG LD50 10 mg kg-1, ORL-BWD LD5 0 9 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      22-28-36/37-45 Alfa Aesar A14630
      28 Alfa Aesar A14630
      6.1 Alfa Aesar A14630
      Danger Alfa Aesar A14630
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14630
      H300 Alfa Aesar A14630
      P264-P270-P301+P310-P321-P405-P501a Alfa Aesar A14630
      Safety glasses, gloves, good ventilation. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A member of the class of thioureas that is thiourea in which a hydrogen of one of the amino groups is replaced by an amino group. ChEBI CHEBI:49929

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

Density: 1.4±0.1 g/cm3
Boiling Point: 208.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 80.0±22.6 °C
Index of Refraction: 1.667
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.15
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.14
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.13
Polar Surface Area: 96 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 91.1±3.0 dyne/cm
Molar Volume: 66.2±3.0 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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00865  (Modified Grain method)
    MP  (exp database):  183 deg C
    Subcooled liquid VP: 0.384 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):  1e+006
       log Kow used: -1.67 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -7.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9143
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9436  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1947
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2682
 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):  51.2 Pa (0.384 mm Hg)
  Log Koa (Koawin est  ): 5.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-008 
       Octanol/air (Koa) model:  1.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.69E-006 
       Octanol/air (Koa) model:  1.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0000 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.375
      Log Koc:  0.730 

 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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.468E+005  hours   (3.528E+004 days)
    Half-Life from Model Lake : 9.238E+006  hours   (3.849E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.015           3.06         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 565 hr




                    

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