ChemSpider 2D Image | 4-Bromo-N-{(2S)-1-oxo-1-[(4-sulfamoylbenzyl)amino]-2-propanyl}benzamide | C17H18BrN3O4S

4-Bromo-N-{(2S)-1-oxo-1-[(4-sulfamoylbenzyl)amino]-2-propanyl}benzamide

  • Molecular FormulaC17H18BrN3O4S
  • Average mass440.311 Da
  • Monoisotopic mass439.020142 Da
  • ChemSpider ID1577360

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Brom-N-{(2S)-1-oxo-1-[(4-sulfamoylbenzyl)amino]-2-propanyl}benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-{(2S)-1-oxo-1-[(4-sulfamoylbenzyl)amino]-2-propanyl}benzamide [ACD/IUPAC Name]
4-Bromo-N-{(2S)-1-oxo-1-[(4-sulfamoylbenzyl)amino]-2-propanyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[(1S)-2-[[[4-(aminosulfonyl)phenyl]methyl]amino]-1-methyl-2-oxoethyl]-4-bromo- [ACD/Index Name]

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

ZINC02641406 [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: 1.619
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 98.18
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 97.96
Polar Surface Area: 127 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 291.4±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-015  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  210
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.780E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -14.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.223
      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)    :  -0.2180
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3159
 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):  2.96E-010 Pa (2.22E-012 mm Hg)
  Log Koa (Koawin est  ): 15.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  410 
   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 =  23.4801 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.466 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    :  8540
      Log Koc:  3.931 

 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 = 0.122 (BCF = 1.325)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.143E+012  hours   (2.976E+011 days)
    Half-Life from Model Lake : 7.792E+013  hours   (3.247E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00149         10.9         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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