ChemSpider 2D Image | N-[(2Z)-3-(4-Chloro-2-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]acetamide | C14H15ClN2O4S2

N-[(2Z)-3-(4-Chloro-2-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]acetamide

  • Molecular FormulaC14H15ClN2O4S2
  • Average mass374.863 Da
  • Monoisotopic mass374.016174 Da
  • ChemSpider ID4073039

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[(2Z)-3-(4-chloro-2-methoxyphenyl)tetrahydro-5,5-dioxidothieno[3,4-d]thiazol-2(3H)-ylidene]- [ACD/Index Name]
N-[(2Z)-3-(4-Chlor-2-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-yliden]acetamid [German] [ACD/IUPAC Name]
N-[(2Z)-3-(4-Chloro-2-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]acetamide [ACD/IUPAC Name]
N-[(2Z)-3-(4-Chloro-2-méthoxyphényl)-5,5-dioxydotétrahydrothiéno[3,4-d][1,3]thiazol-2(3H)-ylidène]acétamide [French] [ACD/IUPAC Name]
(Z)-N-(3-(4-chloro-2-methoxyphenyl)-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)acetamide
896841-61-5 [RN]
N-[3-(4-Chloro-2-methoxy-phenyl)-5,5-dioxo-hexahydro-5λ*6*-thieno[3,4-d]thiazol-2-ylidene]-acetamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 612.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.1±34.3 °C
    Index of Refraction: 1.700
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.79
    ACD/KOC (pH 5.5): 190.98
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.79
    ACD/KOC (pH 7.4): 190.98
    Polar Surface Area: 110 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 234.1±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  1357
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2022.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -14.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5186
   Biowin2 (Non-Linear Model)     :   0.1109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1061  (months      )
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1118
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0053
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6723 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5069
      Log Koc:  3.705 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+013  hours   (5.544E+011 days)
    Half-Life from Model Lake : 1.451E+014  hours   (6.048E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.25e-008       3.58         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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