ChemSpider 2D Image | 2-[N-(5-chloro-2-methylphenyl)-4-methylbenzenesulfonamido]-N-[2-(dimethylamino)ethyl]acetamide | C20H26ClN3O3S

2-[N-(5-chloro-2-methylphenyl)-4-methylbenzenesulfonamido]-N-[2-(dimethylamino)ethyl]acetamide

  • Molecular FormulaC20H26ClN3O3S
  • Average mass423.957 Da
  • Monoisotopic mass423.138336 Da
  • ChemSpider ID21267622

More details:

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

2-[N-(5-chloro-2-methylphenyl)-4-methylbenzenesulfonamido]-N-[2-(dimethylamino)ethyl]acetamide
Acetamide, 2-[(5-chloro-2-methylphenyl)[(4-methylphenyl)sulfonyl]amino]-N-[2-(dimethylamino)ethyl]- [ACD/Index Name]
N2-(5-Chlor-2-methylphenyl)-N-[2-(dimethylamino)ethyl]-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N2-(5-Chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(5-Chloro-2-méthylphényl)-N-[2-(diméthylamino)éthyl]-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(dimethylamino)ethyl]acetamide
2-[(5-Chloro-2-methyl-phenyl)-(toluene-4-sulfonyl)-amino]-N-(2-dimethylamino-ethyl)-acetamide
2-[N-(5-CHLORO-2-METHYLPHENYL)4-METHYLBENZENESULFONAMIDO]-N-[2-(DIMETHYLAMINO)ETHYL]ACETAMIDE
931283-29-3 [RN]

    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: 1.589
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 8.10
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 54.11
    ACD/KOC (pH 7.4): 408.27
    Polar Surface Area: 78 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 337.3±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.02E-010 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):  5.019
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.645 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.725E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4775
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5970  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2117
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7016
 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):  2.69E-008 Pa (2.02E-010 mm Hg)
  Log Koa (Koawin est  ): 15.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  391 
   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 = 108.0060 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 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    :  3.044E+004
      Log Koc:  4.483 

 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 = 1.677 (BCF = 47.53)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.378E+010  hours   (2.658E+009 days)
    Half-Life from Model Lake : 6.958E+011  hours   (2.899E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000282        2.38         1000       
   Water     6.34            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.225           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

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