ChemSpider 2D Image | N-{4-[(3,5-Difluorophenyl)sulfamoyl]phenyl}acetamide | C14H12F2N2O3S

N-{4-[(3,5-Difluorophenyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC14H12F2N2O3S
  • Average mass326.319 Da
  • Monoisotopic mass326.053680 Da
  • ChemSpider ID2258440

More details:

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

Acetamide, N-[4-[[(3,5-difluorophenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(3,5-Difluorophenyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(3,5-Difluorophényl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
N-{4-[(3,5-Difluorphenyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
4-(3,5-difluorophenylsulfamoyl)acetanilide
4'-(3,5-Difluorophenylsulfamoyl)acetanilide
881767-46-0 [RN]
MFCD07082047 [MDL number]
N-(4-{[(3,5-difluorophenyl)amino]sulfonyl}phenyl)acetamide
N-[4-[(3,5-difluorophenyl)sulfamoyl]phenyl]acetamide

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

ZINC04839819 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H60817
      36/37/38 Alfa Aesar H60817
      H315-H319-H335 Alfa Aesar H60817
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60817
      Warning Alfa Aesar H60817

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 77.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 56.08
ACD/KOC (pH 5.5): 603.56
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 6.98
ACD/KOC (pH 7.4): 75.12
Polar Surface Area: 84 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 220.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-010  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  32.29
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.258E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8176
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6100  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0393
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4794
 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):  7.08E-006 Pa (5.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6895 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3891
      Log Koc:  3.590 

 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 = 1.486 (BCF = 30.65)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+009  hours   (1.214E+008 days)
    Half-Life from Model Lake : 3.178E+010  hours   (1.324E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.97e-005       3.68         1000       
   Water     8.07            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 5.97e+003 hr

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