ChemSpider 2D Image | 1,4-Bis(bromomethyl)-2-methoxy-5-(2-ethylhexyloxy)benzene | C17H26Br2O2

1,4-Bis(bromomethyl)-2-methoxy-5-(2-ethylhexyloxy)benzene

  • Molecular FormulaC17H26Br2O2
  • Average mass422.195 Da
  • Monoisotopic mass420.029938 Da
  • ChemSpider ID2879147

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

1,4-Bis(brommethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzol [German] [ACD/IUPAC Name]
1,4-Bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzene [ACD/IUPAC Name]
1,4-Bis(bromométhyl)-2-[(2-éthylhexyl)oxy]-5-méthoxybenzène [French] [ACD/IUPAC Name]
1,4-Bis(bromomethyl)-2-methoxy-5-(2-ethylhexyloxy)benzene
2,5-bis(bromomethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene
209625-37-6 [RN]
Benzene, 1,4-bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxy- [ACD/Index Name]
MFCD03093944 [MDL number]
1,4-Bis -2-methoxy-5- benzene
1,4-Bis(bromomethyl)-2-((2-ethylhexyl)oxy)-5-methoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

536539_ALDRICH [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: 439.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 182.3±25.8 °C
Index of Refraction: 1.535
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45532.19
ACD/KOC (pH 5.5): 75163.52
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45532.19
ACD/KOC (pH 7.4): 75163.52
Polar Surface Area: 18 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 312.3±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 5.78E-006 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):  0.001298
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -4.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1427
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1124
 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):  0.000771 Pa (5.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00389 
       Octanol/air (Koa) model:  0.054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5462 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.715E+004
      Log Koc:  4.757 

 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 = 4.398 (BCF = 2.501e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        544  hours   (22.67 days)
    Half-Life from Model Lake :       6107  hours   (254.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0938          7.02         1000       
   Water     2.01            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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