ChemSpider 2D Image | 2-Methoxyphenethyl bromide | C9H11BrO

2-Methoxyphenethyl bromide

  • Molecular FormulaC9H11BrO
  • Average mass215.087 Da
  • Monoisotopic mass213.999313 Da
  • ChemSpider ID502598

More details:

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

1-(2-Bromethyl)-2-methoxybenzol [German] [ACD/IUPAC Name]
1-(2-Bromoethyl)-2-methoxybenzene [ACD/IUPAC Name]
1-(2-Bromoéthyl)-2-méthoxybenzène [French] [ACD/IUPAC Name]
2-Methoxy-1-(2-bromoethyl)benzene
2-Methoxyphenethyl bromide
36449-75-9 [RN]
Benzene, 1-(2-bromoethyl)-2-methoxy- [ACD/Index Name]
MFCD07369785 [MDL number]
o-Methoxyphenethyl bromide
[36449-75-9] [RN]
More...

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

655031_ALDRICH [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 241.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.9±3.0 kJ/mol
    Flash Point: 95.6±21.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 159.09
    ACD/KOC (pH 5.5): 1310.82
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 159.09
    ACD/KOC (pH 7.4): 1310.82
    Polar Surface Area: 9 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 159.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0184  (Modified Grain method)
    Subcooled liquid VP: 0.0233 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):  40.88
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-005  atm-m3/mole
   Group Method:   1.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -2.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.1593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3912
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8161
 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):  3.11 Pa (0.0233 mm Hg)
  Log Koa (Koawin est  ): 6.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-007 
       Octanol/air (Koa) model:  3.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-005 
       Mackay model           :  7.72E-005 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7796 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  694
      Log Koc:  2.841 

 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 = 1.961 (BCF = 91.4)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.719  hours
    Half-Life from Model Lake :      207.2  hours   (8.632 days)

 Removal In Wastewater Treatment:
    Total removal:              17.52  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.61  percent
    Total to Air:                5.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.577           9.24         1000       
   Water     13.5            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.891           8.1e+003     0          
     Persistence Time: 945 hr

    Click to predict properties on the Chemicalize site


    Advertisement