ChemSpider 2D Image | MFCD00603596 | C14H14N2O2S2

MFCD00603596

  • Molecular FormulaC14H14N2O2S2
  • Average mass306.403 Da
  • Monoisotopic mass306.049683 Da
  • ChemSpider ID10177429

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-Ethyl-5-(3-ethyl-1,3-benzothiazol-2(3H)-yliden)-2-thioxo-1,3-oxazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-3-Ethyl-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-thioxo-1,3-oxazolidin-4-one [ACD/IUPAC Name]
(5E)-3-Éthyl-5-(3-éthyl-1,3-benzothiazol-2(3H)-ylidène)-2-thioxo-1,3-oxazolidin-4-one [French] [ACD/IUPAC Name]
4-Oxazolidinone, 3-ethyl-5-(3-ethyl-2(3H)-benzothiazolylidene)-2-thioxo-, (5E)- [ACD/Index Name]
MFCD00603596
(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-thioxo-oxazolidin-4-one
1164494-32-9 [RN]
3-ETHYL-5-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-THIOXO-OXAZOLIDIN-4-ONE
3-ETHYL-5-[3-ETHYL-2(3H)-BENZOTHIAZOLYLIDENE]-2-THIOXO-4-OXAZOLIDINONE

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

MLS000585199 [DBID]
SMR000203962 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 329.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 153.2±30.7 °C
    Index of Refraction: 1.723
    Molar Refractivity: 83.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.37
    ACD/KOC (pH 5.5): 210.66
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.37
    ACD/KOC (pH 7.4): 210.66
    Polar Surface Area: 90 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 73.8±5.0 dyne/cm
    Molar Volume: 211.8±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-010  (Modified Grain method)
    Subcooled liquid VP: 3.33E-008 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):  24.51
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.773E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -6.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6066
   Biowin2 (Non-Linear Model)     :   0.2945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2131  (months      )
   Biowin4 (Primary Survey Model) :   3.3231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0251
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2955
 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):  4.44E-006 Pa (3.33E-008 mm Hg)
  Log Koa (Koawin est  ): 9.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5059 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.47
      Log Koc:  1.439 

 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 = 1.701 (BCF = 50.18)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+005  hours   (8276 days)
    Half-Life from Model Lake : 2.167E+006  hours   (9.029E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0769          3.48         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.477           1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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