ChemSpider 2D Image | 2-Bromo-4-ethyl-1-methoxybenzene | C9H11BrO

2-Bromo-4-ethyl-1-methoxybenzene

  • Molecular FormulaC9H11BrO
  • Average mass215.087 Da
  • Monoisotopic mass213.999313 Da
  • ChemSpider ID10627787

More details:

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

2-Brom-4-ethyl-1-methoxybenzol [German] [ACD/IUPAC Name]
2-Bromo-4-ethyl-1-methoxybenzene [ACD/IUPAC Name]
2-Bromo-4-éthyl-1-méthoxybenzène [French] [ACD/IUPAC Name]
Benzene, 2-bromo-4-ethyl-1-methoxy- [ACD/Index Name]
[99179-98-3] [RN]
2-BROMO-4-ETHYLANISOLE
96%
99179-98-3 [RN]
MFCD18783172
OT-1634

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 249.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 109.9±7.8 °C
    Index of Refraction: 1.530
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 284.10
    ACD/KOC (pH 5.5): 1985.17
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 284.10
    ACD/KOC (pH 7.4): 1985.17
    Polar Surface Area: 9 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 162.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0295  (Modified Grain method)
    Subcooled liquid VP: 0.0399 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):  13.96
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-004  atm-m3/mole
   Group Method:   3.01E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.981E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -2.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7214
   Biowin2 (Non-Linear Model)     :   0.7506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4040
   Biowin6 (MITI Non-Linear Model):   0.3580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 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):  5.32 Pa (0.0399 mm Hg)
  Log Koa (Koawin est  ): 6.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-007 
       Octanol/air (Koa) model:  3.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.51E-005 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4398 E-12 cm3/molecule-sec
      Half-Life =     1.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.4
      Log Koc:  2.785 

 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 = 2.382 (BCF = 240.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.782  hours
    Half-Life from Model Lake :      142.4  hours   (5.934 days)

 Removal In Wastewater Treatment:
    Total removal:              64.51  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    23.47  percent
    Total to Air:               40.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             27.2         1000       
   Water     10.7            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 769 hr

    Click to predict properties on the Chemicalize site


    Advertisement