ChemSpider 2D Image | N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-(4-fluorophenyl)-4-methoxybenzamide | C18H16FNO4S

N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-(4-fluorophenyl)-4-methoxybenzamide

  • Molecular FormulaC18H16FNO4S
  • Average mass361.387 Da
  • Monoisotopic mass361.078400 Da
  • ChemSpider ID3936763

More details:

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

Benzamide, N-(2,3-dihydro-1,1-dioxido-3-thienyl)-N-(4-fluorophenyl)-4-methoxy- [ACD/Index Name]
N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-(4-fluorophenyl)-4-methoxybenzamide [ACD/IUPAC Name]
N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-(4-fluorphenyl)-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-4-methoxybenzamide
N-(1,1-Dioxydo-2,3-dihydro-3-thiophényl)-N-(4-fluorophényl)-4-méthoxybenzamide [French] [ACD/IUPAC Name]
N-(1,1-dioxo(3-2,3-dihydrothienyl))-N-(4-fluorophenyl)(4-methoxyphenyl)carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.3±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.50
ACD/KOC (pH 5.5): 291.76
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.50
ACD/KOC (pH 7.4): 291.76
Polar Surface Area: 72 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 259.7±3.0 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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-010  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  304.5
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.574E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1076
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8813  (months      )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0869
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6244
 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):  5.79E-006 Pa (4.34E-008 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.518 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0198 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1615
      Log Koc:  3.208 

 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 = 0.418 (BCF = 2.616)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.919E+009  hours   (1.633E+008 days)
    Half-Life from Model Lake : 4.275E+010  hours   (1.781E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       7.71e-005       2.48         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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