ChemSpider 2D Image | 4'-(N-(5-CHLORO-2-METHOXYPHENYL)SULFAMOYL)ACETANILIDE | C15H15ClN2O4S

4'-(N-(5-CHLORO-2-METHOXYPHENYL)SULFAMOYL)ACETANILIDE

  • Molecular FormulaC15H15ClN2O4S
  • Average mass354.809 Da
  • Monoisotopic mass354.044098 Da
  • ChemSpider ID857047

More details:






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

4'-(N-(5-CHLORO-2-METHOXYPHENYL)SULFAMOYL)ACETANILIDE
Acetamide, N-[4-[[(5-chloro-2-methoxyphenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
MFCD00026154 [MDL number]
N-{4-[(5-Chlor-2-methoxyphenyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(5-Chloro-2-methoxyphenyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(5-Chloro-2-méthoxyphényl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
196869-06-4 [RN]
4'-(5-Chloro-2-methoxyphenylsulfamoyl)acetanilide
N-(4-{[(5-chloro-2-methoxyphenyl)amino]sulfonyl}phenyl)acetamide
N-[4-(5-Chloro-2-methoxy-phenylsulfamoyl)-phenyl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0023882.P001 [DBID]
CBMicro_023955 [DBID]
CDS1_004371 [DBID]
DivK1c_005411 [DBID]
EU-0002387 [DBID]
MixCom6_000979 [DBID]
MLS000107193 [DBID]
SMR000111565 [DBID]
ZINC00640775 [DBID]
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H60820
      36/37/38 Alfa Aesar H60820
      H315-H319-H335 Alfa Aesar H60820
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H60820
      Warning Alfa Aesar H60820

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: 1.631
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.21
ACD/KOC (pH 5.5): 773.49
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 64.79
ACD/KOC (pH 7.4): 657.68
Polar Surface Area: 93 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 247.6±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  11.5
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.403E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7383
   Biowin2 (Non-Linear Model)     :   0.7098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0962  (months      )
   Biowin4 (Primary Survey Model) :   3.4530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0430
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7832
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  741 
   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 =  29.5435 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.344 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    :  1746
      Log Koc:  3.242 

 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 = 1.736 (BCF = 54.5)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.426E+010  hours   (3.927E+009 days)
    Half-Life from Model Lake : 1.028E+012  hours   (4.285E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       2.41e-005       8.69         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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