ChemSpider 2D Image | N-[4-(Diethylsulfamoyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide | C20H26N2O4S

N-[4-(Diethylsulfamoyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide

  • Molecular FormulaC20H26N2O4S
  • Average mass390.496 Da
  • Monoisotopic mass390.161316 Da
  • ChemSpider ID1649186

More details:

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

Acetamide, N-[4-[(diethylamino)sulfonyl]phenyl]-2-(2,4-dimethylphenoxy)- [ACD/Index Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-(2,4-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(Diéthylsulfamoyl)phényl]-2-(2,4-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
651295-48-6 [RN]
AC1M370N
AGN-PC-0KDE41
AKOS000496561
ARONIS007095
MCULE-1296255300
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42158780 [DBID]
ZINC02853899 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.577
    Molar Refractivity: 106.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 493.49
    ACD/KOC (pH 5.5): 2947.47
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 493.48
    ACD/KOC (pH 7.4): 2947.46
    Polar Surface Area: 84 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 322.0±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.9E-010 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):  0.3676
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.578E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0742  (months      )
   Biowin4 (Primary Survey Model) :   3.4298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1618
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0465
 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):  7.87E-008 Pa (5.9E-010 mm Hg)
  Log Koa (Koawin est  ): 15.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.1 
       Octanol/air (Koa) model:  1.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2213 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.084E+004
      Log Koc:  4.035 

 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 = 2.888 (BCF = 772.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.562E+009  hours   (3.151E+008 days)
    Half-Life from Model Lake : 8.249E+010  hours   (3.437E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00157         4.49         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  10.5            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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