ChemSpider 2D Image | N-(3,5-dibromo-4-hydroxyphenyl)benzamide | C13H9Br2NO2

N-(3,5-dibromo-4-hydroxyphenyl)benzamide

  • Molecular FormulaC13H9Br2NO2
  • Average mass371.024 Da
  • Monoisotopic mass368.899994 Da
  • ChemSpider ID1001310

More details:

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

benzamide, N-(3,5-dibromo-4-hydroxyphenyl)- [ACD/Index Name]
N-(3,5-Dibrom-4-hydroxyphenyl)benzamid [German] [ACD/IUPAC Name]
N-(3,5-dibromo-4-hydroxyphenyl)benzamide [ACD/IUPAC Name]
N-(3,5-Dibromo-4-hydroxyphényl)benzamide [French] [ACD/IUPAC Name]
314751-02-5 [RN]
c13h9br2no2
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452648/
LJ5

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

ZINC00945266 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 327.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 151.9±27.9 °C
Index of Refraction: 1.713
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1420.97
ACD/KOC (pH 5.5): 6240.23
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 491.46
ACD/KOC (pH 7.4): 2158.25
Polar Surface Area: 49 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 199.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  3.534
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.371E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8043
   Biowin2 (Non-Linear Model)     :   0.4460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1903
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1009
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3048 E-12 cm3/molecule-sec
      Half-Life =     2.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1607
      Log Koc:  3.206 

 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 = 1.709 (BCF = 51.23)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.583E+010  hours   (2.326E+009 days)
    Half-Life from Model Lake : 6.091E+011  hours   (2.538E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       6.59e-006       48.4         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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