ChemSpider 2D Image | 1-Ethoxy-2-[2-(2-isopropoxyphenoxy)ethoxy]benzene | C19H24O4

1-Ethoxy-2-[2-(2-isopropoxyphenoxy)ethoxy]benzene

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID1711215

More details:






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

1-Ethoxy-2-[2-(2-isopropoxyphenoxy)ethoxy]benzene [ACD/IUPAC Name]
1-Éthoxy-2-[2-(2-isopropoxyphénoxy)éthoxy]benzène [French] [ACD/IUPAC Name]
1-Ethoxy-2-[2-(2-isopropoxyphenoxy)ethoxy]benzol [German] [ACD/IUPAC Name]
Benzene, 1-ethoxy-2-[2-[2-(1-methylethoxy)phenoxy]ethoxy]- [ACD/Index Name]
1-ethoxy-2-[2-(2-propan-2-yloxyphenoxy)ethoxy]benzene
6483-41-6 [RN]

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

MLS000534002 [DBID]
SMR000141438 [DBID]
ZINC02991012 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 424.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 121.0±31.4 °C
Index of Refraction: 1.527
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 507.89
ACD/KOC (pH 5.5): 3008.81
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 507.89
ACD/KOC (pH 7.4): 3008.81
Polar Surface Area: 37 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 296.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  1.956
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-008  atm-m3/mole
   Group Method:   2.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -6.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1246
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7163
   Biowin6 (MITI Non-Linear Model):   0.7090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4581
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.00855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5599 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.967E+005
      Log Koc:  5.294 

 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 = 2.637 (BCF = 434)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.383  hours
    Half-Life from Model Lake :      218.8  hours   (9.116 days)

 Removal In Wastewater Treatment:
    Total removal:              50.59  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    45.04  percent
    Total to Air:                5.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           3.69         1000       
   Water     10.8            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  5.47            8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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