ChemSpider 2D Image | Ethyl 3-amino-3-thioxopropanoate | C5H9NO2S

Ethyl 3-amino-3-thioxopropanoate

  • Molecular FormulaC5H9NO2S
  • Average mass147.195 Da
  • Monoisotopic mass147.035400 Da
  • ChemSpider ID2052015

More details:

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

3-Amino-3-thioxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-amino-3-thioxopropanoate [ACD/IUPAC Name]
Ethyl-3-amino-3-thioxopropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-amino-3-thioxo-, ethyl ester [ACD/Index Name]
[13621-50-6] [RN]
1,2,3-Propanetriol, 1-acetate [ACD/Index Name]
13621-50-6 [RN]
2-thiocarbamoylacetic acid ethyl ester
AC1MCK5P
AC1Q34OB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD06245286 [DBID]
ZINC04218148 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 232.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 94.5±27.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 38.90
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 38.90
    Polar Surface Area: 84 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 123.2±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0534  (Modified Grain method)
    Subcooled liquid VP: 0.0725 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):  3.739e+005
       log Kow used: -0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.005e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.766E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0618
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9599  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0698  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8438
   Biowin6 (MITI Non-Linear Model):   0.9232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4125
 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):  9.67 Pa (0.0725 mm Hg)
  Log Koa (Koawin est  ): 5.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-007 
       Octanol/air (Koa) model:  4.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.48E-005 
       Octanol/air (Koa) model:  3.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0178 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.682
      Log Koc:  0.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+004  hours   (1451 days)
    Half-Life from Model Lake :   3.8E+005  hours   (1.583E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.36            11.2         1000       
   Water     41.2            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0754          3.24e+003    0          
     Persistence Time: 494 hr

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