ChemSpider 2D Image | 3-(4-Methoxyphenyl)-N-(4-sulfamoylphenyl)propanamide | C16H18N2O4S

3-(4-Methoxyphenyl)-N-(4-sulfamoylphenyl)propanamide

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID775999

More details:






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

3-(4-Methoxyphenyl)-N-(4-sulfamoylphenyl)propanamid [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-N-(4-sulfamoylphenyl)propanamide [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-N-(4-sulfamoylphényl)propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, N-[4-(aminosulfonyl)phenyl]-4-methoxy- [ACD/Index Name]
3-(4-Methoxy-phenyl)-N-(4-sulfamoyl-phenyl)-propionamide
353766-34-4 [RN]
C16H18N2O4S
MFCD01834902
N-[4-(aminosulfonyl)phenyl]-3-(4-methoxyphenyl)propanamide

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

AK-968/12572274 [DBID]
ZINC00461594 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 87.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 246.73
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.39
ACD/KOC (pH 7.4): 246.12
Polar Surface Area: 107 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 252.7±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  61.34
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9851
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4926
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1871 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1894
      Log Koc:  3.277 

 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 = 1.192 (BCF = 15.55)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.487E+011  hours   (1.453E+010 days)
    Half-Life from Model Lake : 3.804E+012  hours   (1.585E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       1.2e-005        7.51         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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