ChemSpider 2D Image | Ethyl 2-[(3-bromobenzoyl)amino]benzoate | C16H14BrNO3

Ethyl 2-[(3-bromobenzoyl)amino]benzoate

  • Molecular FormulaC16H14BrNO3
  • Average mass348.191 Da
  • Monoisotopic mass347.015686 Da
  • ChemSpider ID690058

More details:

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

2-[(3-Bromobenzoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3-bromobenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(3-bromobenzoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-2-[(3-brombenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-(3-Bromo-benzoylamino)-benzoic acid ethyl ester
333346-13-7 [RN]
AC1LG58G
ethyl 2-(3-bromobenzamido)benzoate
ethyl 2-[(3-bromobenzoyl)amino]benzenecarboxylate
ethyl 2-{[(3-bromophenyl)carbonyl]amino}benzoate
More...

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

AK-968/11574440 [DBID]
BAS 00783102 [DBID]
ZINC00288646 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 390.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.2±23.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1779.21
    ACD/KOC (pH 5.5): 7380.91
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1779.20
    ACD/KOC (pH 7.4): 7380.88
    Polar Surface Area: 55 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 238.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.6077
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -9.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8558
   Biowin2 (Non-Linear Model)     :   0.9592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4290
   Biowin6 (MITI Non-Linear Model):   0.2172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3770
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1929 E-12 cm3/molecule-sec
      Half-Life =     1.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  518.8
      Log Koc:  2.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.924 (BCF = 839.3)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+008  hours   (1.094E+007 days)
    Half-Life from Model Lake : 2.865E+009  hours   (1.194E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000235        41.4         1000       
   Water     9.36            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement