ChemSpider 2D Image | N~2~-[(5-Fluoro-2-methoxyphenyl)sulfonyl]-N-(2-fluorophenyl)-N~2~-methylglycinamide | C16H16F2N2O4S

N2-[(5-Fluoro-2-methoxyphenyl)sulfonyl]-N-(2-fluorophenyl)-N2-methylglycinamide

  • Molecular FormulaC16H16F2N2O4S
  • Average mass370.371 Da
  • Monoisotopic mass370.079895 Da
  • ChemSpider ID12884488

More details:

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

Acetamide, 2-[[(5-fluoro-2-methoxyphenyl)sulfonyl]methylamino]-N-(2-fluorophenyl)- [ACD/Index Name]
N2-[(5-Fluor-2-methoxyphenyl)sulfonyl]-N-(2-fluorphenyl)-N2-methylglycinamid [German] [ACD/IUPAC Name]
N2-[(5-Fluoro-2-methoxyphenyl)sulfonyl]-N-(2-fluorophenyl)-N2-methylglycinamide [ACD/IUPAC Name]
N2-[(5-Fluoro-2-méthoxyphényl)sulfonyl]-N-(2-fluorophényl)-N2-méthylglycinamide [French] [ACD/IUPAC Name]
2-[(5-Fluoro-2-methoxy-benzenesulfonyl)-methyl-amino]-N-(2-fluoro-phenyl)-acetamide
2-[[(5-fluoro-2-methoxyphenyl)sulfonyl](methyl)amino]-N1-(2-fluorophenyl)acetamide
N-(2-FLUOROPHENYL)-2-(N-METHYL5-FLUORO-2-METHOXYBENZENESULFONAMIDO)ACETAMIDE
N2-[(5-fluoro-2-methoxyphenyl)sulfonyl]-N1-(2-fluorophenyl)-N2-methylglycinamide

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: 1.582
Molar Refractivity: 88.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.86
ACD/KOC (pH 5.5): 563.08
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.86
ACD/KOC (pH 7.4): 563.08
Polar Surface Area: 84 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 264.9±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  412.5
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7067
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4545  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0747
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3549
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 12.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3519 E-12 cm3/molecule-sec
      Half-Life =     0.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3105
      Log Koc:  3.492 

 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 = 0.249 (BCF = 1.776)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.112E+009  hours   (1.713E+008 days)
    Half-Life from Model Lake : 4.486E+010  hours   (1.869E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000213        17.9         1000       
   Water     43.4            4.32e+003    1000       
   Soil      56.5            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.82e+003 hr

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