ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-2-(4-fluorophenyl)acetamide | C20H20FNO3S

N-(3,4-Dimethylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-2-(4-fluorophenyl)acetamide

  • Molecular FormulaC20H20FNO3S
  • Average mass373.441 Da
  • Monoisotopic mass373.114807 Da
  • ChemSpider ID20285731

More details:






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

Benzeneacetamide, N-(2,3-dihydro-1,1-dioxido-3-thienyl)-N-(3,4-dimethylphenyl)-4-fluoro- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-2-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-N-(1,1-dioxido-2,3-dihydro-3-thiophenyl)-2-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-N-(1,1-dioxydo-2,3-dihydro-3-thiophényl)-2-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 601.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.8±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 99.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.93
ACD/KOC (pH 5.5): 815.18
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.93
ACD/KOC (pH 7.4): 815.19
Polar Surface Area: 63 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 283.1±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  28.34
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.187 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 :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1339
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6882  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1256
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4927
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0801 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.688E+004
      Log Koc:  4.429 

 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 = 1.281 (BCF = 19.1)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.754E+008  hours   (1.981E+007 days)
    Half-Life from Model Lake : 5.186E+009  hours   (2.161E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000362        2.09         1000       
   Water     11.2            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 4.93e+003 hr




                    

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