ChemSpider 2D Image | pyruvic thiosemicarbazone | C4H7N3O2S

pyruvic thiosemicarbazone

  • Molecular FormulaC4H7N3O2S
  • Average mass161.182 Da
  • Monoisotopic mass161.025894 Da
  • ChemSpider ID4512608

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Carbamothioylhydrazono)propanoic acid [ACD/IUPAC Name]
(2E)-2-(Carbamothioylhydrazono)propansäure [German] [ACD/IUPAC Name]
Acide (2E)-2-(carbamothioylhydrazono)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[2-(aminothioxomethyl)hydrazinylidene]-, (2E)- [ACD/Index Name]
pyruvic thiosemicarbazone
(2E)-2-(2-carbamothioylhydrazinylidene)propanoic acid
(2E)-2-(carbamothioylhydrazinylidene)propanoic acid
(2E)-2-[(carbamothioylamino)imino]propanoic acid
(2E)-3-[(aminothioxomethyl)amino]-2-methyl-3-azaprop-2-enoic acid
(E)-2-(2-carbamothioylhydrazono)propanoic acid
More...

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

BRN 1771276 [DBID]
NSC 73234 [DBID]
SDCCGMLS-0064522.P001 [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: 335.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 156.9±23.2 °C
Index of Refraction: 1.637
Molar Refractivity: 37.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -3.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 105.4±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000554 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):  4.342e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3406e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -8.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1534  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5408
   Biowin6 (MITI Non-Linear Model):   0.4781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3754
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0739 Pa (0.000554 mm Hg)
  Log Koa (Koawin est  ): 9.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-005 
       Octanol/air (Koa) model:  0.000353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  0.0275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6873 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.934E+006  hours   (3.723E+005 days)
    Half-Life from Model Lake : 9.746E+007  hours   (4.061E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0019          3.03         1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 593 hr

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