ChemSpider 2D Image | 5-Bromo-2-{2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy}-1,3-dimethylbenzene | C20H25BrO4

5-Bromo-2-{2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy}-1,3-dimethylbenzene

  • Molecular FormulaC20H25BrO4
  • Average mass409.314 Da
  • Monoisotopic mass408.093628 Da
  • ChemSpider ID1707079

More details:

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

5-Brom-2-{2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy}-1,3-dimethylbenzol [German] [ACD/IUPAC Name]
5-Bromo-2-{2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy}-1,3-dimethylbenzene [ACD/IUPAC Name]
5-Bromo-2-{2-[2-(2-éthoxyphénoxy)éthoxy]éthoxy}-1,3-diméthylbenzène [French] [ACD/IUPAC Name]
Benzene, 5-bromo-2-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-1,3-dimethyl- [ACD/Index Name]

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

ZINC02984293 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 205.3±27.2 °C
Index of Refraction: 1.546
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9412.83
ACD/KOC (pH 5.5): 24320.85
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9412.83
ACD/KOC (pH 7.4): 24320.85
Polar Surface Area: 37 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 327.0±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  0.04676
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-009  atm-m3/mole
   Group Method:   9.09E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -7.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.4970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8259  (months      )
   Biowin4 (Primary Survey Model) :   3.1882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6281
   Biowin6 (MITI Non-Linear Model):   0.3951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1529
 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):  0.000101 Pa (7.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3138 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.264E+004
      Log Koc:  4.514 

 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 = 3.590 (BCF = 3893)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.303E+004  hours   (543 days)
    Half-Life from Model Lake : 1.423E+005  hours   (5931 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0511          4.26         1000       
   Water     4.77            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  46.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

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