ChemSpider 2D Image | N-[(2Z)-4,6-Difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]-2-(2,5-dioxo-1-pyrrolidinyl)acetamide | C16H15F2N3O4S

N-[(2Z)-4,6-Difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]-2-(2,5-dioxo-1-pyrrolidinyl)acetamide

  • Molecular FormulaC16H15F2N3O4S
  • Average mass383.370 Da
  • Monoisotopic mass383.075134 Da
  • ChemSpider ID2721373

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Pyrrolidineacetamide, N-[(2Z)-4,6-difluoro-3-(2-methoxyethyl)-2(3H)-benzothiazolylidene]-2,5-dioxo- [ACD/Index Name]
N-[(2Z)-4,6-Difluor-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-yliden]-2-(2,5-dioxo-1-pyrrolidinyl)acetamid [German] [ACD/IUPAC Name]
N-[(2Z)-4,6-Difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]-2-(2,5-dioxo-1-pyrrolidinyl)acetamide [ACD/IUPAC Name]
N-[(2Z)-4,6-Difluoro-3-(2-méthoxyéthyl)-1,3-benzothiazol-2(3H)-ylidène]-2-(2,5-dioxo-1-pyrrolidinyl)acétamide [French] [ACD/IUPAC Name]
(Z)-N-(4,6-difluoro-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
941872-10-2 [RN]

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

ZINC04234315 [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: 572.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.8±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 90.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.82
    ACD/KOC (pH 5.5): 73.11
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.82
    ACD/KOC (pH 7.4): 73.11
    Polar Surface Area: 105 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 248.7±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.61E-010 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):  107.2
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.941E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -14.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5294  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1463
 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):  6.15E-008 Pa (4.61E-010 mm Hg)
  Log Koa (Koawin est  ): 15.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.8 
       Octanol/air (Koa) model:  456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9227 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1517
      Log Koc:  3.181 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.461E+013  hours   (1.859E+012 days)
    Half-Life from Model Lake : 4.866E+014  hours   (2.028E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.17e-007       2.79         1000       
   Water     52.5            4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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