ChemSpider 2D Image | N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-4-bromobenzamide | C21H19BrN2O3S

N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-4-bromobenzamide

  • Molecular FormulaC21H19BrN2O3S
  • Average mass459.356 Da
  • Monoisotopic mass458.029968 Da
  • ChemSpider ID1042690

More details:

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

Benzamide, 4-bromo-N-[4-[[methyl(phenylmethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-4-brombenzamid [German] [ACD/IUPAC Name]
N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-4-bromobenzamide [ACD/IUPAC Name]
N-{4-[Benzyl(méthyl)sulfamoyl]phényl}-4-bromobenzamide [French] [ACD/IUPAC Name]
(4-bromophenyl)-N-(4-{[methylbenzylamino]sulfonyl}phenyl)carboxamide
710973-51-6 [RN]
MFCD03532184
N-(4-{[benzyl(methyl)amino]sulfonyl}phenyl)-4-bromobenzamide
N-[4-(Benzyl-methyl-sulfamoyl)-phenyl]-4-bromo-benzamide
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-4-bromobenzamide

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

ZINC01049132 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 114.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2654.20
    ACD/KOC (pH 5.5): 9827.60
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2654.17
    ACD/KOC (pH 7.4): 9827.50
    Polar Surface Area: 75 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 310.7±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-014  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.06303
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.302E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.3314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0158  (months      )
   Biowin4 (Primary Survey Model) :   3.2418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3095
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8411
 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):  5.37E-009 Pa (4.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  558 
       Octanol/air (Koa) model:  4.55E+004 
   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 =  18.5696 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.912 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    :  3.988E+004
      Log Koc:  4.601 

 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 = 3.190 (BCF = 1549)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.479E+010  hours   (3.533E+009 days)
    Half-Life from Model Lake : 9.249E+011  hours   (3.854E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00224         13.8         1000       
   Water     5.98            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  20.4            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement