ChemSpider 2D Image | 4-{2-[(2-Bromo-5-hydroperoxy-4-methoxybenzyl)oxy]ethyl}phenyl hydroperoxide | C16H17BrO6

4-{2-[(2-Bromo-5-hydroperoxy-4-methoxybenzyl)oxy]ethyl}phenyl hydroperoxide

  • Molecular FormulaC16H17BrO6
  • Average mass385.207 Da
  • Monoisotopic mass384.020844 Da
  • ChemSpider ID12284351

More details:

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

4-{2-[(2-Brom-5-hydroperoxy-4-methoxybenzyl)oxy]ethyl}phenylhydroperoxid [German] [ACD/IUPAC Name]
4-{2-[(2-Bromo-5-hydroperoxy-4-methoxybenzyl)oxy]ethyl}phenyl hydroperoxide [ACD/IUPAC Name]
Hydroperoxide, 4-[2-[(2-bromo-5-hydroperoxy-4-methoxyphenyl)methoxy]ethyl]phenyl [ACD/Index Name]
Hydroperoxyde de 4-{2-[(2-bromo-5-hydroperoxy-4-méthoxybenzyl)oxy]éthyl}phényle [French] [ACD/IUPAC Name]
4-BROMO-5-{[2-(4-HYDROPEROXYPHENYL)ETHOXY]METHYL}-2-METHOXYBENZENE-1-PEROXOL
4-BROMO-5-{[2-(4-HYDROPEROXYPHENYL)ETHOXY]METHYL}-2-METHOXYBENZENEPEROXOL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 543.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 685.89
ACD/KOC (pH 5.5): 3730.64
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 681.62
ACD/KOC (pH 7.4): 3707.41
Polar Surface Area: 77 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 256.0±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-007 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):  48.81
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89136 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -11.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2930
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0703  (months      )
   Biowin4 (Primary Survey Model) :   3.1373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0826
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0016
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  25.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2684 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.536E+004
      Log Koc:  4.657 

 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 = 1.003 (BCF = 10.07)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.985E+010  hours   (1.244E+009 days)
    Half-Life from Model Lake : 3.256E+011  hours   (1.357E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91e-006       3.93         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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