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Search term: 14804-61-6 (Found by approved synonym)
ChemSpider 2D Image | 1-(1-Bromoethyl)-4-chlorobenzene | C8H8BrCl

1-(1-Bromoethyl)-4-chlorobenzene

  • Molecular FormulaC8H8BrCl
  • Average mass219.506 Da
  • Monoisotopic mass217.949783 Da
  • ChemSpider ID77362

More details:

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

1-(1-Bromethyl)-4-chlorbenzol [German] [ACD/IUPAC Name]
1-(1-Bromoethyl)-4-chlorobenzene [ACD/IUPAC Name]
1-(1-Bromoéthyl)-4-chlorobenzène [French] [ACD/IUPAC Name]
14804-61-6 [RN]
238-870-0 [EINECS]
Benzene, 1-(1-bromoethyl)-4-chloro- [ACD/Index Name]
1-(1-Bromo-ethyl)-4-chloro-benzene
1,4-Benzyloxy-2-nitrobenzene
15031-42-2 [RN]
51792-85-9 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 236.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 116.9±10.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 374.47
    ACD/KOC (pH 5.5): 2419.11
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 374.47
    ACD/KOC (pH 7.4): 2419.11
    Polar Surface Area: 0 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 148.1±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0627  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.78
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -1.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4145
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1855
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3647
 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):  7.95 Pa (0.0596 mm Hg)
  Log Koa (Koawin est  ): 5.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-007 
       Octanol/air (Koa) model:  7.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-005 
       Mackay model           :  3.02E-005 
       Octanol/air (Koa) model:  6.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4963 E-12 cm3/molecule-sec
      Half-Life =     7.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.19E-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 = 2.338 (BCF = 217.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000674 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.799  hours
    Half-Life from Model Lake :      154.8  hours   (6.449 days)

 Removal In Wastewater Treatment:
    Total removal:              41.92  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    25.15  percent
    Total to Air:               16.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.94            172          1000       
   Water     9.94            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  2.09            8.1e+003     0          
     Persistence Time: 947 hr

    Click to predict properties on the Chemicalize site


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