ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-{4-[(3,5-dimethylphenyl)sulfamoyl]phenyl}acetamide | C22H21ClN2O4S

2-(4-Chlorophenoxy)-N-{4-[(3,5-dimethylphenyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC22H21ClN2O4S
  • Average mass444.931 Da
  • Monoisotopic mass444.091064 Da
  • ChemSpider ID874900

More details:






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

2-(4-Chlorophenoxy)-N-{4-[(3,5-dimethylphenyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-{4-[(3,5-diméthylphényl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-{4-[(3,5-dimethylphenyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-[4-[[(3,5-dimethylphenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
2-(4-chlorophenoxy)-N-(4-{[(3,5-dimethylphenyl)amino]sulfonyl}phenyl)acetamide
2-(4-Chloro-phenoxy)-N-[4-(3,5-dimethyl-phenylsulfamoyl)-phenyl]-acetamide
2-(4-chlorophenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
2-(4-chlorophenoxy)-N-{4-[(3,5-dimethylanilino)sulfonyl]phenyl}acetamide
458553-64-5 [RN]
c22h21cln2o4s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40922993 [DBID]
ZINC00674181 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3644.71
ACD/KOC (pH 5.5): 12330.98
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3567.14
ACD/KOC (pH 7.4): 12068.57
Polar Surface Area: 93 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 324.5±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.01448
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.682E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -12.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8047
   Biowin2 (Non-Linear Model)     :   0.6833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7473  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0608
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7233
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  6.61E+005 
   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 = 204.5450 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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    :  1.114E+005
      Log Koc:  5.047 

 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 = 3.848 (BCF = 7050)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+011  hours   (6.973E+009 days)
    Half-Life from Model Lake : 1.826E+012  hours   (7.607E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00107         1.25         1000       
   Water     1.38            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.5            3.89e+004    0          
     Persistence Time: 1.18e+004 hr




                    

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