ChemSpider 2D Image | 4-(Bromomethyl)anisole | C8H9BrO

4-(Bromomethyl)anisole

  • Molecular FormulaC8H9BrO
  • Average mass201.061 Da
  • Monoisotopic mass199.983673 Da
  • ChemSpider ID144676

More details:

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

1-(Brommethyl)-4-methoxybenzol [German] [ACD/IUPAC Name]
1-(Bromomethyl)-4-methoxybenzene [ACD/IUPAC Name]
1-(Bromométhyl)-4-méthoxybenzène [French] [ACD/IUPAC Name]
1-bromomethyl-4-methoxybenzene
2746-25-0 [RN]
4-(Bromomethyl)anisole
4-(Bromomethyl)phenyl methyl ether
4-METHOXYBENZYL BROMIDE
Benzene, 1-(bromomethyl)-4-methoxy- [ACD/Index Name]
MFCD00800380 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

561282_ALDRICH [DBID]
632880_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02570046 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 241.6±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: 1.551
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.89
ACD/KOC (pH 5.5): 793.39
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.89
ACD/KOC (pH 7.4): 793.39
Polar Surface Area: 9 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 142.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0572  (Modified Grain method)
    Subcooled liquid VP: 0.0579 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):  127
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -2.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7376
   Biowin2 (Non-Linear Model)     :   0.1149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3835
   Biowin6 (MITI Non-Linear Model):   0.1056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9046
 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):  7.72 Pa (0.0579 mm Hg)
  Log Koa (Koawin est  ): 5.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  1.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  1.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0522 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  368.6
      Log Koc:  2.567 

 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 = 1.583 (BCF = 38.27)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.95  hours
    Half-Life from Model Lake :      358.3  hours   (14.93 days)

 Removal In Wastewater Treatment:
    Total removal:               7.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.18  percent
    Total to Air:                2.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.848           17.1         1000       
   Water     17.7            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.37            8.1e+003     0          
     Persistence Time: 947 hr

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