ChemSpider 2D Image | 5-Bromoacetyl salicylamide | C9H8BrNO3

5-Bromoacetyl salicylamide

  • Molecular FormulaC9H8BrNO3
  • Average mass258.069 Da
  • Monoisotopic mass256.968750 Da
  • ChemSpider ID171857

More details:

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

5-(2-bromoacetyl)-2-hydroxybenzamide
5-(2-Bromoacétyl)-2-hydroxybenzamide [French] [ACD/IUPAC Name]
5-(Bromacetyl)-2-hydroxybenzamid [German] [ACD/IUPAC Name]
5-(Bromoacetyl)-2-hydroxybenzamide [ACD/IUPAC Name]
5-(Bromoacetyl)salicylamide
5-Bromoacetyl salicylamide
73866-23-6 [RN]
Benzamide, 5-(2-bromoacetyl)-2-hydroxy- [ACD/Index Name]
MFCD00792456 [MDL number]
[73866-23-6] [RN]
More...

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

BRN 3286223 [DBID]
CCRIS 4693 [DBID]
ZINC02569277 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar B24330
      26-36/37 Alfa Aesar B24330
      H302-H315-H319-H335 Alfa Aesar B24330
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24330
      Warning Alfa Aesar B24330
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24330

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

Density: 1.7±0.1 g/cm3
Boiling Point: 420.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 207.9±27.3 °C
Index of Refraction: 1.645
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 8.63
ACD/KOC (pH 5.5): 150.53
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.68
Polar Surface Area: 80 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 151.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  1.011e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7123e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.314E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -11.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9113
   Biowin2 (Non-Linear Model)     :   0.1243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4238
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0558
 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):  8.68E-005 Pa (6.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0311 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.99
      Log Koc:  1.663 

 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 = -0.725 (BCF = 0.1886)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+010  hours   (6.435E+008 days)
    Half-Life from Model Lake : 1.685E+011  hours   (7.02E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.05e-006       8.55         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


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