ChemSpider 2D Image | 1-(2-(2-Chloroethoxy)ethoxy)-2-methoxybenzene | C11H15ClO3

1-(2-(2-Chloroethoxy)ethoxy)-2-methoxybenzene

  • Molecular FormulaC11H15ClO3
  • Average mass230.688 Da
  • Monoisotopic mass230.070969 Da
  • ChemSpider ID67838

More details:

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

1-(2-(2-Chloroethoxy)ethoxy)-2-methoxybenzene
1-[2-(2-Chlorethoxy)ethoxy]-2-methoxybenzol [German] [ACD/IUPAC Name]
1-[2-(2-Chloroethoxy)ethoxy]-2-methoxybenzene [ACD/IUPAC Name]
1-[2-(2-Chloroéthoxy)éthoxy]-2-méthoxybenzène [French] [ACD/IUPAC Name]
218-927-6 [EINECS]
2287-32-3 [RN]
Benzene, 1-[2-(2-chloroethoxy)ethoxy]-2-methoxy- [ACD/Index Name]
MFCD18858390

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 321.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 118.7±23.8 °C
    Index of Refraction: 1.499
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.68
    ACD/KOC (pH 5.5): 458.63
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.68
    ACD/KOC (pH 7.4): 458.63
    Polar Surface Area: 28 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 204.7±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000468  (Modified Grain method)
    Subcooled liquid VP: 0.00127 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):  477.3
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   2.18E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4428
   Biowin2 (Non-Linear Model)     :   0.2587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6498
   Biowin6 (MITI Non-Linear Model):   0.4957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5629
 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):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 7.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  5.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.000452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8807 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.39
      Log Koc:  1.997 

 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 = 0.924 (BCF = 8.389)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4081  hours   (170 days)
    Half-Life from Model Lake : 4.464E+004  hours   (1860 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.368           8.31         1000       
   Water     27.7            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 901 hr

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