ChemSpider 2D Image | Methyl 5-(bromoacetyl)-2-hydroxybenzoate | C10H9BrO4

Methyl 5-(bromoacetyl)-2-hydroxybenzoate

  • Molecular FormulaC10H9BrO4
  • Average mass273.080 Da
  • Monoisotopic mass271.968414 Da
  • ChemSpider ID9776258

More details:

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

36256-45-8 [RN]
5-(2-Bromoacétyl)-2-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-(2-bromoacetyl)-2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate
Methyl 5-(bromoacetyl)-2-hydroxybenzoate [ACD/IUPAC Name]
Methyl-5-(bromacetyl)salicylat [German] [ACD/IUPAC Name]
[36256-45-8] [RN]
106147-85-7 [RN]
36256-45-8x000B
3-carbomethoxy-4-hydroxy-α-bromoacet
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 390.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 189.8±25.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 91.83
    ACD/KOC (pH 5.5): 882.16
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 52.65
    ACD/KOC (pH 7.4): 505.80
    Polar Surface Area: 64 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 170.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 2.74E-005 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):  380.4
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3740.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-010  atm-m3/mole
   Group Method:   1.38E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8682
   Biowin2 (Non-Linear Model)     :   0.3149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5966
   Biowin6 (MITI Non-Linear Model):   0.2081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7160
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.00269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3144 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.15
      Log Koc:  1.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.279E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.195  days   
  Kb Half-Life at pH 7:     351.951  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.483 (BCF = 3.043)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+006  hours   (4.226E+004 days)
    Half-Life from Model Lake : 1.106E+007  hours   (4.61E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0175          24.9         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 756 hr

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