ChemSpider 2D Image | Ethyl (4S,5S)-5-[(2R)-2-{[bis(methylsulfanyl)methylene]amino}-1-ethoxy-1-oxo-2-propanyl]-3,5-dimethyl-1,3-oxazolidine-4-carboxylate | C16H28N2O5S2

Ethyl (4S,5S)-5-[(2R)-2-{[bis(methylsulfanyl)methylene]amino}-1-ethoxy-1-oxo-2-propanyl]-3,5-dimethyl-1,3-oxazolidine-4-carboxylate

  • Molecular FormulaC16H28N2O5S2
  • Average mass392.534 Da
  • Monoisotopic mass392.143951 Da
  • ChemSpider ID10000000
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,5S)-5-[(2R)-2-{[Bis(méthylsulfanyl)méthylène]amino}-1-éthoxy-1-oxo-2-propanyl]-3,5-diméthyl-1,3-oxazolidine-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Oxazolidineacetic acid, α-[[bis(methylthio)methylene]amino]-4-(ethoxycarbonyl)-α,3,5-trimethyl-, ethyl ester, (αR,4S,5S)- [ACD/Index Name]
Ethyl (4S,5S)-5-[(2R)-2-{[bis(methylsulfanyl)methylene]amino}-1-ethoxy-1-oxo-2-propanyl]-3,5-dimethyl-1,3-oxazolidine-4-carboxylate [ACD/IUPAC Name]
Ethyl-(4S,5S)-5-[(2R)-2-{[bis(methylsulfanyl)methylen]amino}-1-ethoxy-1-oxo-2-propanyl]-3,5-dimethyl-1,3-oxazolidin-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.8±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 877.95
ACD/KOC (pH 5.5): 4313.17
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 979.88
ACD/KOC (pH 7.4): 4813.92
Polar Surface Area: 128 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 324.9±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  14.95
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7689.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0114
   Biowin2 (Non-Linear Model)     :   0.0292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9244  (months      )
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4064
 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):  0.000476 Pa (3.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1923 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.2
      Log Koc:  2.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.875E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.738  years  
  Kb Half-Life at pH 7:      37.384  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.426 (BCF = 26.66)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+009  hours   (1.845E+008 days)
    Half-Life from Model Lake :  4.83E+010  hours   (2.012E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       1.76e-006       2.08         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr


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