ChemSpider 2D Image | N-{4-[(4-Methoxybenzyl)sulfamoyl]phenyl}acetamide | C16H18N2O4S

N-{4-[(4-Methoxybenzyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID691635

More details:

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

Acetamide, N-[4-[[[(4-methoxyphenyl)methyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Methoxybenzyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Methoxybenzyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Méthoxybenzyl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
332897-06-0 [RN]
4'-(4-Methoxybenzylsulfamoyl)acetanilide
5861-33-6 [RN]
AC1LG8YP
AC1Q5MR3
acetamide,N-[4-[[[(4-methoxyphenyl)methyl]amino]sulfonyl]phenyl]-
More...

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

AP-263/11972427 [DBID]
BIM-0012423.P001 [DBID]
CBMicro_012474 [DBID]
ZINC00291524 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H60424
      36/37/38 Alfa Aesar H60424
      H315-H319-H335 Alfa Aesar H60424
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60424
      Warning Alfa Aesar H60424

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: 1.598
Molar Refractivity: 87.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.36
ACD/KOC (pH 5.5): 352.09
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.35
ACD/KOC (pH 7.4): 352.05
Polar Surface Area: 93 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 257.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  64.46
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9304
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0501
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4837
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4711 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1463
      Log Koc:  3.165 

 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 = 1.172 (BCF = 14.87)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+011  hours   (8.799E+009 days)
    Half-Life from Model Lake : 2.304E+012  hours   (9.599E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.15e-005       6.67         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site


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