ChemSpider 2D Image | 1-Chloro-4-[2-(2-ethoxyphenoxy)ethoxy]-2-ethylbenzene | C18H21ClO3

1-Chloro-4-[2-(2-ethoxyphenoxy)ethoxy]-2-ethylbenzene

  • Molecular FormulaC18H21ClO3
  • Average mass320.810 Da
  • Monoisotopic mass320.117920 Da
  • ChemSpider ID1706505

More details:

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

1-Chlor-4-[2-(2-ethoxyphenoxy)ethoxy]-2-ethylbenzol [German] [ACD/IUPAC Name]
1-Chloro-4-[2-(2-ethoxyphenoxy)ethoxy]-2-ethylbenzene [ACD/IUPAC Name]
1-Chloro-4-[2-(2-éthoxyphénoxy)éthoxy]-2-éthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-4-[2-(2-ethoxyphenoxy)ethoxy]-2-ethyl- [ACD/Index Name]
6435-96-7 [RN]
9-THIABICYCLO[3.3.1]NONA-2,2-DIENE,6-METHOXY-, 9,9-DIOXIDE

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

BIM-0049960.P001 [DBID]
CBMicro_049984 [DBID]
ZINC02983548 [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: 434.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 144.5±27.4 °C
Index of Refraction: 1.544
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8103.94
ACD/KOC (pH 5.5): 21849.18
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8103.94
ACD/KOC (pH 7.4): 21849.18
Polar Surface Area: 28 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 283.6±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  0.1705
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   1.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0344  (months      )
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5005
   Biowin6 (MITI Non-Linear Model):   0.2802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0969
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4927 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+005
      Log Koc:  5.048 

 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 = 3.569 (BCF = 3709)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.22  hours
    Half-Life from Model Lake :      261.6  hours   (10.9 days)

 Removal In Wastewater Treatment:
    Total removal:              88.85  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.75  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0975          4.62         1000       
   Water     4.5             1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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