ChemSpider 2D Image | 4-chlorophenethyl bromide | C8H8BrCl

4-chlorophenethyl bromide

  • Molecular FormulaC8H8BrCl
  • Average mass219.506 Da
  • Monoisotopic mass217.949783 Da
  • ChemSpider ID21552

More details:

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

1-(2-Bromethyl)-4-chlorbenzol [German] [ACD/IUPAC Name]
1-(2-Bromoethyl)-4-chlorobenzene [ACD/IUPAC Name]
1-(2-Bromoéthyl)-4-chlorobenzène [French] [ACD/IUPAC Name]
1-Bromo-2-(4-chlorophenyl)ethane
1-Chloro-4-(2-bromoethyl)benzene
4-Chloro-1-(2-bromoethyl)benzene
4-chlorophenethyl bromide
6529-53-9 [RN]
Benzene, 1-(2-bromoethyl)-4-chloro- [ACD/Index Name]
MFCD00634271 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

651990_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 239.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 118.0±10.5 °C
Index of Refraction: 1.571
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 408.33
ACD/KOC (pH 5.5): 2573.74
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 408.33
ACD/KOC (pH 7.4): 2573.74
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 147.4±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0294  (Modified Grain method)
    Subcooled liquid VP: 0.0342 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):  12.79
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-004  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.639E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -1.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4691
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1886
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3154
 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):  4.56 Pa (0.0342 mm Hg)
  Log Koa (Koawin est  ): 5.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-007 
       Octanol/air (Koa) model:  9.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-005 
       Mackay model           :  5.26E-005 
       Octanol/air (Koa) model:  7.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4224 E-12 cm3/molecule-sec
      Half-Life =     4.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 2.395 (BCF = 248.3)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.536  hours
    Half-Life from Model Lake :      206.4  hours   (8.602 days)

 Removal In Wastewater Treatment:
    Total removal:              34.81  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    29.89  percent
    Total to Air:                4.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            106          1000       
   Water     12.2            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  3.03            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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