ChemSpider 2D Image | (2Z)-N-(3-Chlorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide | C25H20ClF2N3O2S

(2Z)-N-(3-Chlorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide

  • Molecular FormulaC25H20ClF2N3O2S
  • Average mass499.960 Da
  • Monoisotopic mass499.093292 Da
  • ChemSpider ID3522059

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-(3-Chlorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide [ACD/IUPAC Name]
(2Z)-N-(3-Chlorophényl)-3-[2-(4-fluorophényl)éthyl]-2-[(2-fluorophényl)imino]-4-oxo-1,3-thiazinane-6-carboxamide [French] [ACD/IUPAC Name]
(2Z)-N-(3-Chlorphenyl)-3-[2-(4-fluorphenyl)ethyl]-2-[(2-fluorphenyl)imino]-4-oxo-1,3-thiazinan-6-carboxamid [German] [ACD/IUPAC Name]
2H-1,3-Thiazine-6-carboxamide, N-(3-chlorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)imino]tetrahydro-4-oxo-, (2Z)- [ACD/Index Name]
(Z)-N-(3-chlorophenyl)-3-(4-fluorophenethyl)-2-((2-fluorophenyl)imino)-4-oxo-1,3-thiazinane-6-carboxamide
522650-09-5 [RN]

    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: 1.640
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2994.85
    ACD/KOC (pH 5.5): 10714.81
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2994.80
    ACD/KOC (pH 7.4): 10714.62
    Polar Surface Area: 87 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 364.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  0.09144
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.705E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -14.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8179
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8906  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3566
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0235
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  3.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9415 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 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    :  4.872E+006
      Log Koc:  6.688 

 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 = 2.811 (BCF = 647.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.171E+013  hours   (9.046E+011 days)
    Half-Life from Model Lake : 2.368E+014  hours   (9.868E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000162        3.06         1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.2             3.89e+004    0          
     Persistence Time: 8.62e+003 hr

    Click to predict properties on the Chemicalize site


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