ChemSpider 2D Image | 4-Bromophenacyl acetate | C10H9BrO3

4-Bromophenacyl acetate

  • Molecular FormulaC10H9BrO3
  • Average mass257.081 Da
  • Monoisotopic mass255.973495 Da
  • ChemSpider ID304865

More details:

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

2-(4-Bromophenyl)-2-oxoethyl acetate [ACD/IUPAC Name]
2-(4-Bromphenyl)-2-oxoethyl-acetat [German] [ACD/IUPAC Name]
4-Bromophenacyl acetate
7500-37-0 [RN]
Acétate de 2-(4-bromophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
ACETIC ACID 2-(4-BROMO-PHENYL)-2-OXO-ETHYL ESTER
Ethanone, 2-(acetyloxy)-1-(4-bromophenyl)- [ACD/Index Name]
MFCD00174274 [MDL number]
[2-(4-bromophenyl)-2-oxoethyl] acetate
[2-(4-bromophenyl)-2-oxo-ethyl] acetate
More...

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

CBDivE_001746 [DBID]
Maybridge1_000103 [DBID]
MixCom1_000191 [DBID]
NSC400447 [DBID]
ZINC00128874 [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: 338.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.6±22.3 °C
Index of Refraction: 1.546
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.38
ACD/KOC (pH 5.5): 464.87
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.38
ACD/KOC (pH 7.4): 464.87
Polar Surface Area: 43 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 173.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000328  (Modified Grain method)
    Subcooled liquid VP: 0.00122 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):  344.8
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2441.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-008  atm-m3/mole
   Group Method:   3.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -5.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.7870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.6932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1807
 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):  0.163 Pa (0.00122 mm Hg)
  Log Koa (Koawin est  ): 7.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000666 
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.000918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2819 E-12 cm3/molecule-sec
      Half-Life =     4.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.33
      Log Koc:  1.572 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.080 (BCF = 1.203)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+004  hours   (593.6 days)
    Half-Life from Model Lake : 1.556E+005  hours   (6481 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.493           112          1000       
   Water     22.9            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0998          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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