ChemSpider 2D Image | [(1R)-1-Bromoethyl]benzene | C8H9Br

[(1R)-1-Bromoethyl]benzene

  • Molecular FormulaC8H9Br
  • Average mass185.061 Da
  • Monoisotopic mass183.988754 Da
  • ChemSpider ID9963357

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(1R)-1-Bromethyl]benzol [German] [ACD/IUPAC Name]
[(1R)-1-Bromoethyl]benzene [ACD/IUPAC Name]
[(1R)-1-Bromoéthyl]benzène [French] [ACD/IUPAC Name]
Benzene, (1-bromoethyl)-, (R)-
Benzene, [(1R)-1-bromoethyl]- [ACD/Index Name]
(+)-[(R)-1-Bromoethyl]benzene
(+)-r-1-bromo-1-phenylethane
(R)-α-methylbenzyl bromide
[(1R)-1-BROMOETHYL]BENZENE|[(1R)-1-BROMOETHYL]BENZENE
1459-14-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 203.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 81.7±0.0 °C
Index of Refraction: 1.552
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.91
ACD/KOC (pH 5.5): 1177.27
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.91
ACD/KOC (pH 7.4): 1177.27
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 136.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.302  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  78.82
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.330E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -1.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7414
   Biowin2 (Non-Linear Model)     :   0.0942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2901
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8897
 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):  36.9 Pa (0.277 mm Hg)
  Log Koa (Koawin est  ): 4.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-008 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-006 
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  1.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6167 E-12 cm3/molecule-sec
      Half-Life =     4.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.842 (BCF = 69.51)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00091 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.263  hours
    Half-Life from Model Lake :      138.8  hours   (5.782 days)

 Removal In Wastewater Treatment:
    Total removal:              33.48  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.85  percent
    Total to Air:               25.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.84            98.1         1000       
   Water     17.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.531           3.24e+003    0          
     Persistence Time: 389 hr

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