ChemSpider 2D Image | Thiocarbohydrazide | CH6N4S

Thiocarbohydrazide

  • Molecular FormulaCH6N4S
  • Average mass106.150 Da
  • Monoisotopic mass106.031319 Da
  • ChemSpider ID2006346

More details:






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

1,3-Diamino-2-thiourea
1IZ2H82NWU
218-769-8 [EINECS]
2231-57-4 [RN]
4-03-00-00388 [Beilstein]
Carbohydrazide, thio-
Carbonothioic dihydrazide [ACD/Index Name]
Hydrazinecarbohydrazonothioic acid (VAN)
MFCD00007616 [MDL number]
More...

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

223220_ALDRICH [DBID]
88535_FLUKA [DBID]
AI3-52269 [DBID]
BRN 0506657 [DBID]
C11214 [DBID]
HSDB 5869 [DBID]
NSC 689 [DBID]
NSC689 [DBID]
PubChem Substance ID 24853371 [DBID]
ST5186149 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      4-9-20-28-36/37-45 Alfa Aesar L01205
      5/26/2028 12:00:00 AM Alfa Aesar L01205
      Danger Biosynth W-107486
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L01205
      GHS06 Biosynth W-107486
      H300; H311; H319; H330 Biosynth W-107486
      P260; P264; P280; P284; P305+P351+P338; P310 Biosynth W-107486

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

Density: 1.4±0.1 g/cm3
Boiling Point: 230.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.0±22.6 °C
Index of Refraction: 1.676
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.20
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.18
Polar Surface Area: 108 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 75.0±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) =  -2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00203  (Modified Grain method)
    MP  (exp database):  170 dec deg C
    Subcooled liquid VP: 0.0639 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):  3.008e+005
       log Kow used: -2.04 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5500 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  5500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.426E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.04  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  8.52 Pa (0.0639 mm Hg)
  Log Koa (Koawin est  ): 7.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-007 
       Octanol/air (Koa) model:  1.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-005 
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0000 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.39
      Log Koc:  1.016 

 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: -2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.186E+008  hours   (9.107E+006 days)
    Half-Life from Model Lake : 2.384E+009  hours   (9.934E+007 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       6.5e-005        2.04         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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