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ChemSpider 2D Image | 2-(3,4-Difluorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide | C16H16F2N2O4S

2-(3,4-Difluorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC16H16F2N2O4S
  • Average mass370.371 Da
  • Monoisotopic mass370.079895 Da
  • ChemSpider ID6018996

More details:

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

2-(3,4-Difluorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2-(3,4-Difluorophénoxy)-N-[3-(diméthylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(3,4-Difluorphenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(3,4-difluorophenoxy)-N-[3-[(dimethylamino)sulfonyl]phenyl]- [ACD/Index Name]

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

ZINC05476340 [DBID]

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: 1.76
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.09
ACD/KOC (pH 5.5): 453.28
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.09
ACD/KOC (pH 7.4): 453.28
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) =  2.98

 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):  13.19
       log Kow used: 2.98 (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 :   9.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -11.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      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  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  58.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5493 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.920 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    :  2903
      Log Koc:  3.463 

 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 = 1.597 (BCF = 39.58)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+010  hours   (4.825E+008 days)
    Half-Life from Model Lake : 1.263E+011  hours   (5.264E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       2.14e-005       13.8         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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