ChemSpider 2D Image | N-[4-(Acetylsulfamoyl)phenyl]-2-(2-methoxyphenoxy)acetamide | C17H18N2O6S

N-[4-(Acetylsulfamoyl)phenyl]-2-(2-methoxyphenoxy)acetamide

  • Molecular FormulaC17H18N2O6S
  • Average mass378.400 Da
  • Monoisotopic mass378.088562 Da
  • ChemSpider ID874845

More details:

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

Acetamide, N-[4-[(acetylamino)sulfonyl]phenyl]-2-(2-methoxyphenoxy)- [ACD/Index Name]
N-[4-(Acetylsulfamoyl)phenyl]-2-(2-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Acetylsulfamoyl)phenyl]-2-(2-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(Acétylsulfamoyl)phényl]-2-(2-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
433255-78-8 [RN]
AC1LK6WC
AGN-PC-0JZD8T
ARONIS000706
CHEMBL1526281
MFCD02858445
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40901107 [DBID]
MLS000112805 [DBID]
SMR000108714 [DBID]
ZINC00674067 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.592
    Molar Refractivity: 94.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.48
    ACD/KOC (pH 5.5): 34.07
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.61
    Polar Surface Area: 119 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 279.1±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  258.9
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.173E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -12.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0414
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1925  (months      )
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2195
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2724
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 14.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  34.3 
   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 =  31.9604 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.016 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    :  384.8
      Log Koc:  2.585 

 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 = 0.387 (BCF = 2.44)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+011  hours   (1.055E+010 days)
    Half-Life from Model Lake : 2.761E+012  hours   (1.15E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00503         8.03         1000       
   Water     36.6            1.44e+003    1000       
   Soil      63.3            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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