ChemSpider 2D Image | 4-Bromo-N-(2-ethoxyphenyl)benzamide | C15H14BrNO2

4-Bromo-N-(2-ethoxyphenyl)benzamide

  • Molecular FormulaC15H14BrNO2
  • Average mass320.181 Da
  • Monoisotopic mass319.020782 Da
  • ChemSpider ID582018

More details:

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

4-Brom-N-(2-ethoxyphenyl)benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-(2-ethoxyphenyl)benzamide [ACD/IUPAC Name]
4-Bromo-N-(2-éthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-bromo-N-(2-ethoxyphenyl)- [ACD/Index Name]
(4-bromophenyl)-N-(2-ethoxyphenyl)carboxamide
346690-21-9 [RN]
4-Bromo-N-(2-ethoxy-phenyl)-benzamide
AC1LDKX5
AGN-PC-0JUOIG
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

AG-205/32711041 [DBID]
TimTec1_002886 [DBID]
ZINC00029215 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58279
      36/37/38 Alfa Aesar H58279
      H315-H319-H335 Alfa Aesar H58279
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58279
      Warning Alfa Aesar H58279

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

Density: 1.4±0.1 g/cm3
Boiling Point: 356.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.3±23.7 °C
Index of Refraction: 1.628
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 729.08
ACD/KOC (pH 5.5): 3897.40
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 729.07
ACD/KOC (pH 7.4): 3897.38
Polar Surface Area: 38 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 225.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.75E-007 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):  7.894
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.365E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -8.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8268
   Biowin2 (Non-Linear Model)     :   0.8486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2433  (months      )
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3638
   Biowin6 (MITI Non-Linear Model):   0.1684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3708
 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):  9E-005 Pa (6.75E-007 mm Hg)
  Log Koa (Koawin est  ): 12.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5415 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  788.1
      Log Koc:  2.897 

 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 = 2.071 (BCF = 117.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.743E+007  hours   (1.143E+006 days)
    Half-Life from Model Lake : 2.992E+008  hours   (1.247E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000482        13.8         1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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