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

N-(3-{[(3,4-Difluorophenyl)sulfonyl]amino}phenyl)acetamide

  • Molecular FormulaC14H12F2N2O3S
  • Average mass326.319 Da
  • Monoisotopic mass326.053680 Da
  • ChemSpider ID4970349

More details:

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

Acetamide, N-[3-[[(3,4-difluorophenyl)sulfonyl]amino]phenyl]- [ACD/Index Name]
N-(3-{[(3,4-Difluorophenyl)sulfonyl]amino}phenyl)acetamide [ACD/IUPAC Name]
N-(3-{[(3,4-Difluorophényl)sulfonyl]amino}phényl)acétamide [French] [ACD/IUPAC Name]
N-(3-{[(3,4-Difluorphenyl)sulfonyl]amino}phenyl)acetamid [German] [ACD/IUPAC Name]
902658-43-9 [RN]
MFCD05122805
N-[3-(3,4-Difluoro-benzenesulfonylamino)-phenyl]-acetamide
N-[3-[(3,4-difluorophenyl)sulfonylamino]phenyl]acetamide

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

ZINC06706491 [DBID]

    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: 2.64
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.90
    ACD/KOC (pH 5.5): 515.30
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 10.61
    ACD/KOC (pH 7.4): 124.50
    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) =  2.14

 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):  127.9
       log Kow used: 2.14 (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]:  2.085E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -10.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      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  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1020 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  3972
      Log Koc:  3.599 

 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 = 0.947 (BCF = 8.861)
       log Kow used: 2.14 (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:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       3.45e-005       1.28         1000       
   Water     19.7            4.32e+003    1000       
   Soil      80.2            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 3.41e+003 hr

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