ChemSpider 2D Image | 1-Chloro-2-{2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy}-4-methylbenzene | C19H23ClO4

1-Chloro-2-{2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy}-4-methylbenzene

  • Molecular FormulaC19H23ClO4
  • Average mass350.836 Da
  • Monoisotopic mass350.128479 Da
  • ChemSpider ID1707695

More details:

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

1-Chlor-2-{2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy}-4-methylbenzol [German] [ACD/IUPAC Name]
1-Chloro-2-{2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy}-4-methylbenzene [ACD/IUPAC Name]
1-Chloro-2-{2-[2-(4-éthoxyphénoxy)éthoxy]éthoxy}-4-méthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-2-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]-4-methyl- [ACD/Index Name]
1-chloro-2-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]-4-methylbenzene
6455-49-8 [RN]

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

ZINC02985207 [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: 476.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 155.9±28.8 °C
Index of Refraction: 1.538
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1172.74
ACD/KOC (pH 5.5): 5476.88
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1172.74
ACD/KOC (pH 7.4): 5476.88
Polar Surface Area: 37 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 306.4±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.1838
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-009  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5011
   Biowin2 (Non-Linear Model)     :   0.4760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9594  (months      )
   Biowin4 (Primary Survey Model) :   3.3293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6082
   Biowin6 (MITI Non-Linear Model):   0.3439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2788
 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):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 12.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  0.655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3326 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.934E+004
      Log Koc:  4.286 

 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 = 3.378 (BCF = 2387)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6341  hours   (264.2 days)
    Half-Life from Model Lake : 6.933E+004  hours   (2889 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0573          3.7          1000       
   Water     6.57            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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