ChemSpider 2D Image | 1-Bromo-4-(1-chloroethyl)benzene | C8H8BrCl

1-Bromo-4-(1-chloroethyl)benzene

  • Molecular FormulaC8H8BrCl
  • Average mass219.506 Da
  • Monoisotopic mass217.949783 Da
  • ChemSpider ID11517342

More details:

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

1-Brom-4-(1-chlorethyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(1-chloroethyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(1-chloroéthyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-4-(1-chloroethyl)- [ACD/Index Name]
1-(1-chloroethyl)-4-bromobenzene
1-BROMO-4-(1-CHLOROETHYL)BENZENE(WXC08169)
20488-10-2 [RN]
ClC(c1ccc(cc1)Br)C
MFCD11186452

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 256.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 125.4±10.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.47
    ACD/KOC (pH 5.5): 2188.08
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.47
    ACD/KOC (pH 7.4): 2188.08
    Polar Surface Area: 0 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 150.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0674  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.87
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -1.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4213
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3932
 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):  8.51 Pa (0.0638 mm Hg)
  Log Koa (Koawin est  ): 5.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-007 
       Octanol/air (Koa) model:  6.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-005 
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  5.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5831 E-12 cm3/molecule-sec
      Half-Life =     6.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 2.458 (BCF = 287.4)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.00111 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.293  hours
    Half-Life from Model Lake :      149.2  hours   (6.219 days)

 Removal In Wastewater Treatment:
    Total removal:              52.11  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    30.56  percent
    Total to Air:               21.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.01            162          1000       
   Water     9.39            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  2.8             8.1e+003     0          
     Persistence Time: 940 hr

    Click to predict properties on the Chemicalize site


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