ChemSpider 2D Image | N-(2-Bromophenyl)-N~2~-methyl-N~2~-(2-naphthylsulfonyl)glycinamide | C19H17BrN2O3S

N-(2-Bromophenyl)-N2-methyl-N2-(2-naphthylsulfonyl)glycinamide

  • Molecular FormulaC19H17BrN2O3S
  • Average mass433.319 Da
  • Monoisotopic mass432.014313 Da
  • ChemSpider ID1645662

More details:

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

Acetamide, N-(2-bromophenyl)-2-[methyl(2-naphthalenylsulfonyl)amino]- [ACD/Index Name]
N-(2-Bromophenyl)-N2-methyl-N2-(2-naphthylsulfonyl)glycinamide [ACD/IUPAC Name]
N-(2-Bromophényl)-N2-méthyl-N2-(2-naphtylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N-(2-Bromphenyl)-N2-methyl-N2-(2-naphthylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-(2-BROMOPHENYL)-2-(N-METHYLNAPHTHALENE-2-SULFONAMIDO)ACETAMIDE
N-(2-Bromo-phenyl)-2-[methyl-(naphthalene-2-sulfonyl)-amino]-acetamide
N-(2-bromophenyl)-N2-methyl-N2-(naphthalen-2-ylsulfonyl)glycinamide
N1-(2-bromophenyl)-N2-methyl-N2-(2-naphthylsulfonyl)glycinamide

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

ZINC02849596 [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: 1.682
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 915.99
ACD/KOC (pH 5.5): 4589.03
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 915.98
ACD/KOC (pH 7.4): 4588.98
Polar Surface Area: 75 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 282.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-013  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  7.453
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6411
   Biowin2 (Non-Linear Model)     :   0.1061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1434
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  1.19E-008 Pa (8.95E-011 mm Hg)
  Log Koa (Koawin est  ): 14.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  30.1 
   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 =  15.9562 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.044 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    :  2.93E+004
      Log Koc:  4.467 

 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 = 1.469 (BCF = 29.46)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.233E+009  hours   (3.847E+008 days)
    Half-Life from Model Lake : 1.007E+011  hours   (4.197E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0115          16.1         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.197           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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