ChemSpider 2D Image | 1-(2-bromoethoxy)-4-tert-butylbenzene | C12H17BrO

1-(2-bromoethoxy)-4-tert-butylbenzene

  • Molecular FormulaC12H17BrO
  • Average mass257.167 Da
  • Monoisotopic mass256.046265 Da
  • ChemSpider ID1302248

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

1-(2-Bromethoxy)-4-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1-(2-Bromoethoxy)-4-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1-(2-Bromoéthoxy)-4-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-(2-bromoethoxy)-4-tert-butylbenzene
2-Bromoethyl 4-tert-butylphenyl ether
5952-59-0 [RN]
Benzene, 1-(2-bromoethoxy)-4-(1,1-dimethylethyl)- [ACD/Index Name]
[5952-59-0] [RN]
1-(2-bromoethoxy)-4-(tert-butyl)benzene
1-[4-(tert-butyl)phenoxy]-2-bromoethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01871245 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 301.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 119.0±27.1 °C
    Index of Refraction: 1.519
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1195.89
    ACD/KOC (pH 5.5): 5554.05
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1195.89
    ACD/KOC (pH 7.4): 5554.05
    Polar Surface Area: 9 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 209.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00181  (Modified Grain method)
    Subcooled liquid VP: 0.0042 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):  1.657
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.696E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5269
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4396
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4705
 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):  0.56 Pa (0.0042 mm Hg)
  Log Koa (Koawin est  ): 7.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-006 
       Octanol/air (Koa) model:  3.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.000252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8356 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2859
      Log Koc:  3.456 

 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 = 3.010 (BCF = 1023)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.469  hours
    Half-Life from Model Lake :      194.1  hours   (8.089 days)

 Removal In Wastewater Treatment:
    Total removal:              72.53  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    69.22  percent
    Total to Air:                2.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.448           8.6          1000       
   Water     9.4             900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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