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Search term: MF = 'C_{15}H_{11}BrO_{4}'
ChemSpider 2D Image | 2-Oxo-2-phenylethyl 5-bromo-2-hydroxybenzoate | C15H11BrO4

2-Oxo-2-phenylethyl 5-bromo-2-hydroxybenzoate

  • Molecular FormulaC15H11BrO4
  • Average mass335.149 Da
  • Monoisotopic mass333.984070 Da
  • ChemSpider ID725912

More details:

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

2-Oxo-2-phenylethyl 5-bromo-2-hydroxybenzoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-5-bromsalicylat [German] [ACD/IUPAC Name]
5-Bromo-2-hydroxybenzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-bromo-2-hydroxy-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
355814-96-9 [RN]
5-Bromo-2-hydroxy-benzoic acid 2-oxo-2-phenyl-ethyl ester
AC1LH2NK
AGN-PC-0JWP8A
AKOS005431796
MCULE-2149521367
More...

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

AG-205/32983022 [DBID]
ZINC00354586 [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: 470.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 238.5±25.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1756.18
    ACD/KOC (pH 5.5): 7269.30
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 672.34
    ACD/KOC (pH 7.4): 2783.00
    Polar Surface Area: 64 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 217.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  5.747
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.418 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 :   1.71E-009  atm-m3/mole
   Group Method:   6.00E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9026
   Biowin2 (Non-Linear Model)     :   0.9481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5227
   Biowin6 (MITI Non-Linear Model):   0.3801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1775
 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):  6.97E-005 Pa (5.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1261 E-12 cm3/molecule-sec
      Half-Life =     1.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1440
      Log Koc:  3.158 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.735E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.148  days   
  Kb Half-Life at pH 7:      21.477  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.798 (BCF = 62.77)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.268E+005  hours   (2.612E+004 days)
    Half-Life from Model Lake : 6.838E+006  hours   (2.849E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.0332          41.9         1000       
   Water     10.6            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.37            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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