ChemSpider 2D Image | 5-Bromo-2-[(3,5-dimethoxybenzoyl)amino]benzoic acid | C16H14BrNO5

5-Bromo-2-[(3,5-dimethoxybenzoyl)amino]benzoic acid

  • Molecular FormulaC16H14BrNO5
  • Average mass380.190 Da
  • Monoisotopic mass379.005524 Da
  • ChemSpider ID894332

More details:

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

5-Brom-2-[(3,5-dimethoxybenzoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
5-Bromo-2-[(3,5-dimethoxybenzoyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 5-bromo-2-[(3,5-diméthoxybenzoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-[(3,5-dimethoxybenzoyl)amino]- [ACD/Index Name]
5-Bromo-2-(3,5-dimethoxy-benzoylamino)-benzoic acid
5-bromo-2-{[(3,5-dimethoxyphenyl)carbonyl]amino}benzoic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 474.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.6±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 15.38
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.68
Polar Surface Area: 85 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 245.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.4386
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0137 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 :   3.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -14.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1070
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1404  (months      )
   Biowin4 (Primary Survey Model) :   3.5131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6920
   Biowin6 (MITI Non-Linear Model):   0.4472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1581
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 19.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  7.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4601 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.64
      Log Koc:  1.426 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.328E+013  hours   (1.387E+012 days)
    Half-Life from Model Lake : 3.631E+014  hours   (1.513E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       7.13e-008       2.48         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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