ChemSpider 2D Image | 3-Bromo-2-buten-2-yl phenylacetate | C12H13BrO2

3-Bromo-2-buten-2-yl phenylacetate

  • Molecular FormulaC12H13BrO2
  • Average mass269.134 Da
  • Monoisotopic mass268.009888 Da
  • ChemSpider ID2300252

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Brom-2-buten-2-yl-phenylacetat [German] [ACD/IUPAC Name]
(2E)-3-Bromo-2-buten-2-yl phenylacetate [ACD/IUPAC Name]
3-Bromo-2-buten-2-yl phenylacetate [ACD/IUPAC Name]
Benzeneacetic acid, (1E)-2-bromo-1-methyl-1-propen-1-yl ester [ACD/Index Name]
Benzeneacetic acid, 2-bromo-1-methyl-1-propenyl ester, (E)-
Phénylacétate de (2E)-3-bromo-2-butén-2-yle [French] [ACD/IUPAC Name]
(E)-3-Bromobut-2-en-2-yl 2-phenylacetate
3-Bbyp
81214-87-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 314.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.9±25.9 °C
Index of Refraction: 1.555
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.99
ACD/KOC (pH 5.5): 3114.52
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.99
ACD/KOC (pH 7.4): 3114.52
Polar Surface Area: 26 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 198.2±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000438  (Modified Grain method)
    Subcooled liquid VP: 0.0009 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):  10.74
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.962 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -2.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9302
   Biowin2 (Non-Linear Model)     :   0.7684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3381
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8271
 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):  0.12 Pa (0.0009 mm Hg)
  Log Koa (Koawin est  ): 6.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  8.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000902 
       Mackay model           :  0.002 
       Octanol/air (Koa) model:  6.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3957 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.035125 E-17 cm3/molecule-sec
      Half-Life =     1.107 Days (at 7E11 mol/cm3)
      Half-Life =     26.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.628E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.527  days   
  Kb Half-Life at pH 7:     305.269  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.217 (BCF = 164.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.51  hours
    Half-Life from Model Lake :      383.1  hours   (15.96 days)

 Removal In Wastewater Treatment:
    Total removal:              23.16  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.01  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           6.1          1000       
   Water     15.1            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  2.17            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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