ChemSpider 2D Image | N-(4-Acetamidophenyl)-N~2~-(3-bromophenyl)-N~2~-(methylsulfonyl)glycinamide | C17H18BrN3O4S

N-(4-Acetamidophenyl)-N2-(3-bromophenyl)-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC17H18BrN3O4S
  • Average mass440.311 Da
  • Monoisotopic mass439.020142 Da
  • ChemSpider ID1092478

More details:

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

Acetamide, N-[4-(acetylamino)phenyl]-2-[(3-bromophenyl)(methylsulfonyl)amino]- [ACD/Index Name]
N-(4-Acetamidophenyl)-N2-(3-bromophenyl)-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-N2-(3-bromophényl)-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-N2-(3-bromphenyl)-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-[4-(acetylamino)phenyl]-N2-(3-bromophenyl)-N2-(methylsulfonyl)glycinamide
2-[N-(3-BROMOPHENYL)METHANESULFONAMIDO]-N-(4-ACETAMIDOPHENYL)ACETAMIDE
N-(4-Acetylamino-phenyl)-2-[(3-bromo-phenyl)-methanesulfonyl-amino]-acetamide
N1-[4-(acetylamino)phenyl]-N2-(3-bromophenyl)-N2-(methylsulfonyl)glycinamide

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

ZINC01127160 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.99
ACD/KOC (pH 5.5): 241.68
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.99
ACD/KOC (pH 7.4): 241.70
Polar Surface Area: 104 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 275.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-015  (Modified Grain method)
    Subcooled liquid VP: 4.76E-012 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):  33.63
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -11.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.6132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9817  (months      )
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0618
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1963
 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):  6.35E-010 Pa (4.76E-012 mm Hg)
  Log Koa (Koawin est  ): 13.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E+003 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9890 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.837 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    :  4555
      Log Koc:  3.658 

 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 = 0.840 (BCF = 6.911)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.251E+010  hours   (1.771E+009 days)
    Half-Life from Model Lake : 4.637E+011  hours   (1.932E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0595          11.7         1000       
   Water     24              1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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