ChemSpider 2D Image | N-[2-(3-Bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methoxybenzamide | C21H14BrClN2O4

N-[2-(3-Bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methoxybenzamide

  • Molecular FormulaC21H14BrClN2O4
  • Average mass473.704 Da
  • Monoisotopic mass471.982544 Da
  • ChemSpider ID13021836

More details:

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

Benzamide, N-[2-(3-bromo-4-hydroxyphenyl)-5-benzoxazolyl]-3-chloro-4-methoxy- [ACD/Index Name]
N-[2-(3-Brom-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-3-chlor-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(3-Bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-3-chloro-4-methoxybenzamide [ACD/IUPAC Name]
N-[2-(3-Bromo-4-hydroxyphényl)-1,3-benzoxazol-5-yl]-3-chloro-4-méthoxybenzamide [French] [ACD/IUPAC Name]
531534-25-5 [RN]
N-(2-(3-bromo-4-hydroxyphenyl)benzo[d]oxazol-5-yl)-3-chloro-4-methoxybenzamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.708
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6396.75
ACD/KOC (pH 5.5): 18248.90
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 1647.33
ACD/KOC (pH 7.4): 4699.58
Polar Surface Area: 85 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 294.3±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-016  (Modified Grain method)
    Subcooled liquid VP: 3.99E-013 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):  0.1137
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.492E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -18.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6871
   Biowin2 (Non-Linear Model)     :   0.1732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7538  (months      )
   Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0637
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8138
 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):  5.32E-011 Pa (3.99E-013 mm Hg)
  Log Koa (Koawin est  ): 23.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+004 
       Octanol/air (Koa) model:  5.78E+010 
   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 =  28.2620 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.557E+006
      Log Koc:  6.192 

 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 = 3.000 (BCF = 999.9)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.872E+016  hours   (2.447E+015 days)
    Half-Life from Model Lake : 6.406E+017  hours   (2.669E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       3.29e-007       9.08         1000       
   Water     4.81            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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