ChemSpider 2D Image | 1-(2-Chloroethoxy)-2-methoxybenzene | C9H11ClO2

1-(2-Chloroethoxy)-2-methoxybenzene

  • Molecular FormulaC9H11ClO2
  • Average mass186.635 Da
  • Monoisotopic mass186.044754 Da
  • ChemSpider ID3356270

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

1-(2-Chlorethoxy)-2-methoxybenzol [German] [ACD/IUPAC Name]
1-(2-Chloroethoxy)-2-methoxybenzene [ACD/IUPAC Name]
1-(2-Chloroéthoxy)-2-méthoxybenzène [French] [ACD/IUPAC Name]
1-(2-chloroethoxy)-2-methoxybenzene|1-(2-CHLORO-ETHOXY)-2-METHOXY-BENZENE
Benzene, 1-(2-chloroethoxy)-2-methoxy- [ACD/Index Name]
MFCD02670303 [MDL number]
1-(2-CHLORO-ETHOXY)-2-METHOXY-BENZENE
2-(2-methoxyphenoxy)ethyl chloride
2-(2-METHOXYPHENOXY)ETHYLCHLO
2-(2-Methoxyphenoxy)ethylchloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 251.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 91.3±15.6 °C
    Index of Refraction: 1.506
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.51
    ACD/KOC (pH 5.5): 509.66
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.51
    ACD/KOC (pH 7.4): 509.66
    Polar Surface Area: 18 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 165.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0125  (Modified Grain method)
    Subcooled liquid VP: 0.0153 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):  471.1
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-006  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.516E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8111
   Biowin2 (Non-Linear Model)     :   0.9527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6806
   Biowin6 (MITI Non-Linear Model):   0.6231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7681
 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):  2.04 Pa (0.0153 mm Hg)
  Log Koa (Koawin est  ): 5.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-006 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  1.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7240 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.1
      Log Koc:  2.464 

 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 = 1.135 (BCF = 13.65)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.236  hours
    Half-Life from Model Lake :      215.3  hours   (8.971 days)

 Removal In Wastewater Treatment:
    Total removal:               7.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                4.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            11.3         1000       
   Water     22.8            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.151           8.1e+003     0          
     Persistence Time: 672 hr

    Click to predict properties on the Chemicalize site


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