ChemSpider 2D Image | 4-(Dimethylsulfamoyl)-N-[2-(2-methoxyphenoxy)ethyl]benzamide | C18H22N2O5S

4-(Dimethylsulfamoyl)-N-[2-(2-methoxyphenoxy)ethyl]benzamide

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID1714342

More details:

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

4-(Dimethylsulfamoyl)-N-[2-(2-methoxyphenoxy)ethyl]benzamid [German] [ACD/IUPAC Name]
4-(Dimethylsulfamoyl)-N-[2-(2-methoxyphenoxy)ethyl]benzamide [ACD/IUPAC Name]
4-(Diméthylsulfamoyl)-N-[2-(2-méthoxyphénoxy)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(dimethylamino)sulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]- [ACD/Index Name]
{4-[(dimethylamino)sulfonyl]phenyl}-N-[2-(2-methoxyphenoxy)ethyl]carboxamide
346638-20-8 [RN]
4-[(dimethylamino)sulfonyl]-N-[2-(2-methoxyphenoxy)ethyl]benzamide
MFCD01626093

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

MLS000112930 [DBID]
SMR000108838 [DBID]
TimTec1_002012 [DBID]
ZINC02996240 [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: 1.566
    Molar Refractivity: 99.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.74
    ACD/KOC (pH 5.5): 294.29
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.74
    ACD/KOC (pH 7.4): 294.29
    Polar Surface Area: 93 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 304.2±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-009 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):  195.4
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -13.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0413
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1924  (months      )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3259
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2511 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.660 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    :  2724
      Log Koc:  3.435 

 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 = 0.497 (BCF = 3.143)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.825E+012  hours   (7.605E+010 days)
    Half-Life from Model Lake : 1.991E+013  hours   (8.297E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6.87e-006       5.32         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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