ChemSpider 2D Image | MFCD00093265 | C13H9BrO2

MFCD00093265

  • Molecular FormulaC13H9BrO2
  • Average mass277.113 Da
  • Monoisotopic mass275.978577 Da
  • ChemSpider ID232530

More details:

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

1523-17-7 [RN]
4-Bromophenyl benzoate [ACD/IUPAC Name]
4-Bromphenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4-bromophényle [French] [ACD/IUPAC Name]
Benzoic acid 4-bromo-phenyl ester
MFCD00093265
Phenol, 4-bromo-, benzoate [ACD/Index Name]
Phenol, p-bromo-, benzoate
(4-bromophenyl) benzoate
(4-bromophenyl)benzoate
More...

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

AIDS167106 [DBID]
AIDS-167106 [DBID]
AK-918/42193190 [DBID]
BAS 00084436 [DBID]
NSC408919 [DBID]
NSC99839 [DBID]
ZINC00281599 [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: 359.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.1±23.2 °C
    Index of Refraction: 1.611
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1050.86
    ACD/KOC (pH 5.5): 5063.15
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1050.86
    ACD/KOC (pH 7.4): 5063.15
    Polar Surface Area: 26 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 189.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000241 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):  7.258
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.271E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -3.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.3906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3672
 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):  0.0321 Pa (0.000241 mm Hg)
  Log Koa (Koawin est  ): 7.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-005 
       Octanol/air (Koa) model:  1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00336 
       Mackay model           :  0.00741 
       Octanol/air (Koa) model:  0.000799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6790 E-12 cm3/molecule-sec
      Half-Life =     3.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2739
      Log Koc:  3.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.141E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.853  days   
  Kb Half-Life at pH 7:      98.533  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.330 (BCF = 213.7)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      192.4  hours   (8.018 days)
    Half-Life from Model Lake :       2239  hours   (93.29 days)

 Removal In Wastewater Treatment:
    Total removal:              27.15  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.65  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            95.8         1000       
   Water     16.6            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  3.33            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement