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Search term: 24344-85-2 (Found by synonym)
ChemSpider 2D Image | 1-(1-Bromoethyl)-4-methylbenzene | C9H11Br

1-(1-Bromoethyl)-4-methylbenzene

  • Molecular FormulaC9H11Br
  • Average mass199.088 Da
  • Monoisotopic mass198.004410 Da
  • ChemSpider ID9205989

More details:

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

1-(1-Bromethyl)-4-methylbenzol [German] [ACD/IUPAC Name]
1-(1-Bromoethyl)-4-methylbenzene [ACD/IUPAC Name]
1-(1-Bromoéthyl)-4-méthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-(1-bromoethyl)-4-methyl- [ACD/Index Name]
1-(1'-bromoethyl)-4-methylbenzene
1-(1-Bromo-ethyl)-4-methyl-benzene
118435-03-3 [RN]
159755-12-1 [RN]
1-bromoethyl-4-methyl-benzene
24344-85-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 220.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 90.3±11.8 °C
    Index of Refraction: 1.547
    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: 3.73
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.68
    ACD/KOC (pH 5.5): 1840.90
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.68
    ACD/KOC (pH 7.4): 1840.90
    Polar Surface Area: 0 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 152.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.85
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -1.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2816
   Biowin6 (MITI Non-Linear Model):   0.0625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3952
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 5.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  4.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  3.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0465 E-12 cm3/molecule-sec
      Half-Life =     2.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-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 = 2.263 (BCF = 183.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.001 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.266  hours
    Half-Life from Model Lake :        143  hours   (5.96 days)

 Removal In Wastewater Treatment:
    Total removal:              43.91  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    20.68  percent
    Total to Air:               23.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.01            63.4         1000       
   Water     10.2            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 877 hr

    Click to predict properties on the Chemicalize site


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