ChemSpider 2D Image | N-[4-(Difluoromethoxy)phenyl]-2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide | C16H19F2N3O3S

N-[4-(Difluoromethoxy)phenyl]-2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide

  • Molecular FormulaC16H19F2N3O3S
  • Average mass371.402 Da
  • Monoisotopic mass371.111511 Da
  • ChemSpider ID11708007

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Thiazolidineacetamide, N-[4-(difluoromethoxy)phenyl]-3-ethyl-2-(ethylimino)-4-oxo-, (2Z)- [ACD/Index Name]
N-[4-(Difluormethoxy)phenyl]-2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamid [German] [ACD/IUPAC Name]
N-[4-(Difluoromethoxy)phenyl]-2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide [ACD/IUPAC Name]
N-[4-(Difluorométhoxy)phényl]-2-[(2Z)-3-éthyl-2-(éthylimino)-4-oxo-1,3-thiazolidin-5-yl]acétamide [French] [ACD/IUPAC Name]
(E)-N-(4-(difluoromethoxy)phenyl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
(Z)-N-(4-(difluoromethoxy)phenyl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
2-[2-(azapropylidene)-3-ethyl-4-oxo(1,3-thiazolidin-5-yl)]-N-[4-(difluoromethoxy)phenyl]acetamide
537701-00-1 [RN]
N-(4-Difluoromethoxy-phenyl)-2-(3-ethyl-2-ethylimino-4-oxo-thiazolidin-5-yl)-acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.585
    Molar Refractivity: 91.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.85
    ACD/KOC (pH 5.5): 326.80
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.86
    ACD/KOC (pH 7.4): 326.96
    Polar Surface Area: 96 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 273.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-011  (Modified Grain method)
    Subcooled liquid VP: 5.18E-009 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):  38.17
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -13.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1229
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2119  (months      )
   Biowin4 (Primary Survey Model) :   3.7999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2342
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7109
 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):  6.91E-007 Pa (5.18E-009 mm Hg)
  Log Koa (Koawin est  ): 15.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  1.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2107 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4794
      Log Koc:  3.681 

 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 = 1.176 (BCF = 14.98)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+012  hours   (5.132E+010 days)
    Half-Life from Model Lake : 1.344E+013  hours   (5.599E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.38e-006       5.22         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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