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Search term: MF = 'C_{15}H_{11}BrO_{4}'
ChemSpider 2D Image | 4-(Methoxycarbonyl)phenyl 2-bromobenzoate | C15H11BrO4

4-(Methoxycarbonyl)phenyl 2-bromobenzoate

  • Molecular FormulaC15H11BrO4
  • Average mass335.149 Da
  • Monoisotopic mass333.984070 Da
  • ChemSpider ID696106

More details:

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

2-Bromobenzoate de 4-(méthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
4-(Methoxycarbonyl)phenyl 2-bromobenzoate [ACD/IUPAC Name]
4-(Methoxycarbonyl)phenyl-2-brombenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-, 4-(methoxycarbonyl)phenyl ester [ACD/Index Name]
METHYL 4-(2-BROMOBENZOYLOXY)BENZOATE
MFCD00813702

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

ZINC00299736 [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: 443.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.1±24.6 °C
    Index of Refraction: 1.597
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1054.74
    ACD/KOC (pH 5.5): 5076.54
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1054.74
    ACD/KOC (pH 7.4): 5076.54
    Polar Surface Area: 53 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 226.9±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-006  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  4.588
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.949E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -5.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8260
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.5560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3368
 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):  0.00533 Pa (4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000563 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.0791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9826 E-12 cm3/molecule-sec
      Half-Life =     5.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1310
      Log Koc:  3.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.294E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.201  days   
  Kb Half-Life at pH 7:      62.008  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.203 (BCF = 159.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.258E+004  hours   (1358 days)
    Half-Life from Model Lake : 3.556E+005  hours   (1.482E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.21            129          1000       
   Water     11.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.63            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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