ChemSpider 2D Image | Ethyl (2E)-2-(carbamothioylhydrazono)propanoate | C6H11N3O2S

Ethyl (2E)-2-(carbamothioylhydrazono)propanoate

  • Molecular FormulaC6H11N3O2S
  • Average mass189.235 Da
  • Monoisotopic mass189.057190 Da
  • ChemSpider ID4528701

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Carbamothioylhydrazono)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (2E)-2-(carbamothioylhydrazono)propanoate [ACD/IUPAC Name]
ethyl 2-[2-(aminocarbothioyl)hydrazono]propanoate
Ethyl-(2E)-2-(carbamothioylhydrazono)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[2-(aminothioxomethyl)hydrazinylidene]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-[(aminocarbothioyl)hydrazono]propanoate
ETHYL (2E)-2-[(CARBAMOTHIOYLAMINO)IMINO]PROPANOATE
Propionic acid, 2-thiosemihydrazono-, ethyl ester
Pyruvic acid, ethyl ester, 2-(thiosemicarbazone)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 284.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 125.9±22.6 °C
Index of Refraction: 1.563
Molar Refractivity: 47.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 70.95
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 70.95
Polar Surface Area: 109 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 146.0±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000635  (Modified Grain method)
    Subcooled liquid VP: 0.00221 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):  2781
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5415.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.685E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0418
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8670  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6698
   Biowin6 (MITI Non-Linear Model):   0.7033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3069
 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):  0.295 Pa (0.00221 mm Hg)
  Log Koa (Koawin est  ): 7.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  4.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000368 
       Mackay model           :  0.000814 
       Octanol/air (Koa) model:  0.000391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8290 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.08
      Log Koc:  1.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.428 (BCF = 2.679)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+004  hours   (948 days)
    Half-Life from Model Lake : 2.483E+005  hours   (1.035E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.247           2.99         1000       
   Water     35.7            360          1000       
   Soil      64              720          1000       
   Sediment  0.0831          3.24e+003    0          
     Persistence Time: 443 hr

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