ChemSpider 2D Image | N-[4-(Diethylsulfamoyl)phenyl]-2-methoxy-4-(methylsulfanyl)benzamide | C19H24N2O4S2

N-[4-(Diethylsulfamoyl)phenyl]-2-methoxy-4-(methylsulfanyl)benzamide

  • Molecular FormulaC19H24N2O4S2
  • Average mass408.535 Da
  • Monoisotopic mass408.117737 Da
  • ChemSpider ID1617698

More details:

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

Benzamide, N-[4-[(diethylamino)sulfonyl]phenyl]-2-methoxy-4-(methylthio)- [ACD/Index Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-methoxy-4-(methylsulfanyl)benzamid [German] [ACD/IUPAC Name]
N-[4-(Diethylsulfamoyl)phenyl]-2-methoxy-4-(methylsulfanyl)benzamide [ACD/IUPAC Name]
N-[4-(Diéthylsulfamoyl)phényl]-2-méthoxy-4-(méthylsulfanyl)benzamide [French] [ACD/IUPAC Name]
600149-05-1 [RN]
MFCD03930201
N-(4-Diethylsulfamoyl-phenyl)-2-methoxy-4-methylsulfanyl-benzamide
N-[4-(diethylsulfamoyl)phenyl]-2-methoxy-4-methylsulfanylbenzamide
N-{4-[(diethylamino)sulfonyl]phenyl}(2-methoxy-4-methylthiophenyl)carboxamide
N-{4-[(diethylamino)sulfonyl]phenyl}-2-methoxy-4-(methylthio)benzamide

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

ZINC02734000 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 110.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.20
    ACD/KOC (pH 5.5): 3086.03
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.19
    ACD/KOC (pH 7.4): 3086.01
    Polar Surface Area: 109 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 313.6±5.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.8244
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.449E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8951
   Biowin2 (Non-Linear Model)     :   0.8954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1840  (months      )
   Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0234
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4881
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  5.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6324 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4961
      Log Koc:  3.696 

 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 = 2.471 (BCF = 295.8)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.453E+011  hours   (3.522E+010 days)
    Half-Life from Model Lake : 9.221E+012  hours   (3.842E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       6.08e-005       1.73         1000       
   Water     8.34            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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