ChemSpider 2D Image | 2,4-Dimethoxy-N-methyl-5-(methylsulfamoyl)benzamide | C11H16N2O5S

2,4-Dimethoxy-N-methyl-5-(methylsulfamoyl)benzamide

  • Molecular FormulaC11H16N2O5S
  • Average mass288.320 Da
  • Monoisotopic mass288.078003 Da
  • ChemSpider ID2265684

More details:

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

2,4-Dimethoxy-N-methyl-5-(methylsulfamoyl)benzamid [German] [ACD/IUPAC Name]
2,4-Dimethoxy-N-methyl-5-(methylsulfamoyl)benzamide [ACD/IUPAC Name]
2,4-Diméthoxy-N-méthyl-5-(méthylsulfamoyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dimethoxy-N-methyl-5-[(methylamino)sulfonyl]- [ACD/Index Name]
2,4-dimethoxy-N-methyl-5-[(methylamino)sulfonyl]benzamide

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

ZINC04869923 [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: 1.522
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.34
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.33
Polar Surface Area: 102 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 228.4±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-007 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):  466
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -12.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0843
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3896
   Biowin6 (MITI Non-Linear Model):   0.1247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1151
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2027 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.99
      Log Koc:  1.724 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.393E+011  hours   (1.414E+010 days)
    Half-Life from Model Lake : 3.701E+012  hours   (1.542E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.22e-007       4.65         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

Click to predict properties on the Chemicalize site


Advertisement