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ChemSpider 2D Image | 4-(Propionylamino)phenyl 2-bromobenzoate | C16H14BrNO3

4-(Propionylamino)phenyl 2-bromobenzoate

  • Molecular FormulaC16H14BrNO3
  • Average mass348.191 Da
  • Monoisotopic mass347.015686 Da
  • ChemSpider ID12571730

More details:






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

2-Bromobenzoate de 4-(propionylamino)phényle [French] [ACD/IUPAC Name]
4-(Propionylamino)phenyl 2-bromobenzoate [ACD/IUPAC Name]
4-(Propionylamino)phenyl-2-brombenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-, 4-[(1-oxopropyl)amino]phenyl ester [ACD/Index Name]
[4-(propanoylamino)phenyl] 2-bromobenzoate
2-Bromo-benzoic acid 4-propionylamino-phenyl ester
4-(propanoylamino)phenyl 2-bromobenzoate
4-PROPANAMIDOPHENYL 2-BROMOBENZOATE
898161-20-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 527.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.7±25.9 °C
Index of Refraction: 1.626
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 399.50
ACD/KOC (pH 5.5): 2533.78
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.50
ACD/KOC (pH 7.4): 2533.78
Polar Surface Area: 55 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 238.6±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) =  3.53

 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):  6.11
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.028
      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  ): 13.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  2.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4699 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.190 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    :  1244
      Log Koc:  3.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.020 (BCF = 104.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+008  hours   (5.859E+006 days)
    Half-Life from Model Lake : 1.534E+009  hours   (6.391E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000492        22.4         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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