ChemSpider 2D Image | 1-Bromo-2-(1-bromoethyl)benzene | C8H8Br2

1-Bromo-2-(1-bromoethyl)benzene

  • Molecular FormulaC8H8Br2
  • Average mass263.957 Da
  • Monoisotopic mass261.899261 Da
  • ChemSpider ID14813698

More details:

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

1-Brom-2-(1-bromethyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-2-(1-bromoethyl)benzene [ACD/IUPAC Name]
1-Bromo-2-(1-bromoéthyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-2-(1-bromoethyl)- [ACD/Index Name]
(β-bromoethyl)monobromobenzene
62384-31-0 [RN]
MFCD11180272 [MDL number]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 258.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 122.4±19.6 °C
Index of Refraction: 1.587
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 482.21
ACD/KOC (pH 5.5): 2899.11
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 482.21
ACD/KOC (pH 7.4): 2899.11
Polar Surface Area: 0 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 152.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0162  (Modified Grain method)
    Subcooled liquid VP: 0.0232 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):  5.205
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -1.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4654
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2139
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7670
 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):  3.09 Pa (0.0232 mm Hg)
  Log Koa (Koawin est  ): 6.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-007 
       Octanol/air (Koa) model:  2.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-005 
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  2.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4027 E-12 cm3/molecule-sec
      Half-Life =     7.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1351
      Log Koc:  3.131 

 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 = 2.527 (BCF = 336.8)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000362 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.286  hours
    Half-Life from Model Lake :        183  hours   (7.624 days)

 Removal In Wastewater Treatment:
    Total removal:              46.10  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    37.15  percent
    Total to Air:                8.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            183          1000       
   Water     10.2            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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