ChemSpider 2D Image | (-)-(R)-4-Bromostyrene oxide | C8H7BrO

(-)-(R)-4-Bromostyrene oxide

  • Molecular FormulaC8H7BrO
  • Average mass199.045 Da
  • Monoisotopic mass197.968018 Da
  • ChemSpider ID9392913

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-(R)-4-Bromostyrene oxide
(2R)-2-(4-Bromophenyl)oxirane [ACD/IUPAC Name]
(2R)-2-(4-Bromophényl)oxirane [French] [ACD/IUPAC Name]
(2R)-2-(4-Bromphenyl)oxiran [German] [ACD/IUPAC Name]
(R)-2-(4-bromophenyl)oxirane
62566-68-1 [RN]
Oxirane, 2-(4-bromophenyl)-, (2R)- [ACD/Index Name]
(-)-(r)-4-bromostyrene oxide in hexane (1:1 w/w)
(2R)-2-(4-BROMOPHENYL)OXIRANE|(2R)-2-(4-BROMOPHENYL)OXIRANE
(R)-2-(4-Bromo-phenyl)-oxirane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 250.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 99.3±25.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 43.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.19
    ACD/KOC (pH 5.5): 506.95
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.19
    ACD/KOC (pH 7.4): 506.95
    Polar Surface Area: 13 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 124.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0557  (Modified Grain method)
    Subcooled liquid VP: 0.0694 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):  338
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  941.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.316E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -3.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1951
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3311
   Biowin6 (MITI Non-Linear Model):   0.3002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1102
 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):  9.25 Pa (0.0694 mm Hg)
  Log Koa (Koawin est  ): 6.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-007 
       Octanol/air (Koa) model:  4.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  3.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9083 E-12 cm3/molecule-sec
      Half-Life =     5.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.79
      Log Koc:  1.943 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.209 (BCF = 16.17)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      214.9  hours   (8.953 days)
    Half-Life from Model Lake :       2462  hours   (102.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.93  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.25            135          1000       
   Water     22.9            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 967 hr

    Click to predict properties on the Chemicalize site


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