ChemSpider 2D Image | 3-Phenoxybenzyl bromide | C13H11BrO

3-Phenoxybenzyl bromide

  • Molecular FormulaC13H11BrO
  • Average mass263.130 Da
  • Monoisotopic mass261.999329 Da
  • ChemSpider ID85318

More details:

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

1-Bromomethyl-3-phenoxybenzene;
1-(Brommethyl)-3-phenoxybenzol [German] [ACD/IUPAC Name]
1-(Bromomethyl)-3-phenoxybenzene [ACD/IUPAC Name]
1-(Bromométhyl)-3-phénoxybenzène [French] [ACD/IUPAC Name]
257-327-9 [EINECS]
3-(Bromomethyl)phenyl phenyl ether
3-Phenoxybenzyl bromide
51632-16-7 [RN]
Benzene, 1-(bromomethyl)-3-phenoxy- [ACD/Index Name]
MFCD01761658 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GD31X56Z15 [DBID]
CCRIS 4693 [DBID]
UNII:GD31X56Z15 [DBID]
ZINC01436033 [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: 331.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 130.2±24.3 °C
    Index of Refraction: 1.606
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2229.44
    ACD/KOC (pH 5.5): 8674.30
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2229.44
    ACD/KOC (pH 7.4): 8674.30
    Polar Surface Area: 9 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 189.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000365 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):  1.207
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.189E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -3.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8361
   Biowin2 (Non-Linear Model)     :   0.2453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2396
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7252
 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):  0.0487 Pa (0.000365 mm Hg)
  Log Koa (Koawin est  ): 8.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  3.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.00278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2565 E-12 cm3/molecule-sec
      Half-Life =     1.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8038
      Log Koc:  3.905 

 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 = 3.104 (BCF = 1270)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.97  hours   (2.707 days)
    Half-Life from Model Lake :      844.8  hours   (35.2 days)

 Removal In Wastewater Treatment:
    Total removal:              75.78  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.95  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.68            25           1000       
   Water     11.7            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  23.6            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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