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Search term: 150356-67-5 (Found by approved synonym)
ChemSpider 2D Image | 2-(Benzyloxy)-1-bromo-4-methoxybenzene | C14H13BrO2

2-(Benzyloxy)-1-bromo-4-methoxybenzene

  • Molecular FormulaC14H13BrO2
  • Average mass293.156 Da
  • Monoisotopic mass292.009888 Da
  • ChemSpider ID13422849

More details:

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

150356-67-5 [RN]
1-Bromo-4-methoxy-2-phenylmethoxybenzene
2-(Benzyloxy)-1-brom-4-methoxybenzol [German] [ACD/IUPAC Name]
2-(Benzyloxy)-1-bromo-4-methoxybenzene [ACD/IUPAC Name]
2-(Benzyloxy)-1-bromo-4-méthoxybenzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-4-methoxy-2-(phenylmethoxy)- [ACD/Index Name]
3-benzyloxy-4-bromoanisole
MFCD07367815 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 377.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 166.1±19.2 °C
    Index of Refraction: 1.585
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3124.81
    ACD/KOC (pH 5.5): 11045.61
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3124.81
    ACD/KOC (pH 7.4): 11045.61
    Polar Surface Area: 18 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 214.3±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  1.175
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-007  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.467E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -4.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4077
   Biowin6 (MITI Non-Linear Model):   0.2821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5599
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 9.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.0427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3456 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5575
      Log Koc:  3.746 

 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 = 2.960 (BCF = 911)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      54.51  hours   (2.271 days)
    Half-Life from Model Lake :      738.2  hours   (30.76 days)

 Removal In Wastewater Treatment:
    Total removal:              68.39  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.48  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            3.24         1000       
   Water     13              900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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