ChemSpider 2D Image | Ethyl (3,5-dioxo-1,2,4-dithiazolidin-4-yl)acetate | C6H7NO4S2

Ethyl (3,5-dioxo-1,2,4-dithiazolidin-4-yl)acetate

  • Molecular FormulaC6H7NO4S2
  • Average mass221.254 Da
  • Monoisotopic mass220.981644 Da
  • ChemSpider ID277133

More details:

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

(3,5-Dioxo-1,2,4-dithiazolidin-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
1,2,4-Dithiazolidine-4-acetic acid, 3,5-dioxo-, ethyl ester [ACD/Index Name]
Ethyl (3,5-dioxo-1,2,4-dithiazolidin-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)acetat [German] [ACD/IUPAC Name]
(3,5-Dioxo-1,2,4-dithiazolidin-4-yl)acetic acid ethyl ester
70711-36-3 [RN]

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

NSC227158 [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: 326.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.5±28.4 °C
Index of Refraction: 1.598
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.22
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.22
Polar Surface Area: 114 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 145.8±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-006 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):  1594
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  980.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -2.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8164
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8505  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.3689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 4.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  6.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  5.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.7488 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (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]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.497 (BCF = 3.141)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.67  hours   (1.153 days)
    Half-Life from Model Lake :      426.6  hours   (17.77 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                1.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           1.07         1000       
   Water     38.2            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0933          3.24e+003    0          
     Persistence Time: 336 hr

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