ChemSpider 2D Image | 2-[(6-Bromo-2-naphthoyl)(methyl)amino]benzoic acid | C19H14BrNO3

2-[(6-Bromo-2-naphthoyl)(methyl)amino]benzoic acid

  • Molecular FormulaC19H14BrNO3
  • Average mass384.223 Da
  • Monoisotopic mass383.015686 Da
  • ChemSpider ID9878406

More details:

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

2-[(6-Brom-2-naphthoyl)(methyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(6-Bromo-2-naphthoyl)(methyl)amino]benzoic acid [ACD/IUPAC Name]
2-{[(6-bromonaphthalen-2-yl)carbonyl](methyl)amino}benzoic acid
Acide 2-[(6-bromo-2-naphtoyl)(méthyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(6-bromo-2-naphthalenyl)carbonyl]methylamino]- [ACD/Index Name]
2-(2-bromo-N-methyl-2-naphthamido)benzoic acid
Inhibitor 3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 568.0±46.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 297.3±29.0 °C
Index of Refraction: 1.714
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 18.78
ACD/KOC (pH 5.5): 78.63
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 6.05
Polar Surface Area: 58 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 249.7±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.83E-009 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):  0.07922
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8413
   Biowin2 (Non-Linear Model)     :   0.7288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2477  (months      )
   Biowin4 (Primary Survey Model) :   3.3531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3220
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5001
 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):  5.11E-007 Pa (3.83E-009 mm Hg)
  Log Koa (Koawin est  ): 17.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87 
       Octanol/air (Koa) model:  9.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3624 E-12 cm3/molecule-sec
      Half-Life =     0.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.3
      Log Koc:  2.869 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.855E+010  hours   (2.44E+009 days)
    Half-Life from Model Lake : 6.388E+011  hours   (2.662E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       2.19e-005       22.6         1000       
   Water     4.09            1.44e+003    1000       
   Soil      61.5            2.88e+003    1000       
   Sediment  34.4            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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