ChemSpider 2D Image | 1-Ethoxy-2-{2-[2-(2-isopropoxyphenoxy)ethoxy]ethoxy}benzene | C21H28O5

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

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID2172761

More details:

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

1-Ethoxy-2-{2-[2-(2-isopropoxyphenoxy)ethoxy]ethoxy}benzene [ACD/IUPAC Name]
1-Éthoxy-2-{2-[2-(2-isopropoxyphénoxy)éthoxy]éthoxy}benzène [French] [ACD/IUPAC Name]
1-Ethoxy-2-{2-[2-(2-isopropoxyphenoxy)ethoxy]ethoxy}benzol [German] [ACD/IUPAC Name]
Benzene, 1-ethoxy-2-[2-[2-[2-(1-methylethoxy)phenoxy]ethoxy]ethoxy]- [ACD/Index Name]
1-ETHOXY-2-(2-{2-[2-(PROPAN-2-YLOXY)PHENOXY]ETHOXY}ETHOXY)BENZENE
1-Ethoxy-2-[2-(2-{2-[(propan-2-yl)oxy]phenoxy}ethoxy)ethoxy]benzene
6450-86-8 [RN]

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

ZINC04701757 [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: 470.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 186.5±27.2 °C
Index of Refraction: 1.520
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.48
ACD/KOC (pH 5.5): 2844.11
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.48
ACD/KOC (pH 7.4): 2844.11
Polar Surface Area: 46 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 335.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  1.826
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-010  atm-m3/mole
   Group Method:   4.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -8.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7562
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1615  (months      )
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6856
   Biowin6 (MITI Non-Linear Model):   0.5916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2528
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5755 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.716E+004
      Log Koc:  4.827 

 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 = 2.426 (BCF = 266.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2280  hours   (94.99 days)
    Half-Life from Model Lake : 2.503E+004  hours   (1043 days)

 Removal In Wastewater Treatment:
    Total removal:              32.89  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.53  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0766          3.07         1000       
   Water     12.8            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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