ChemSpider 2D Image | 2-[2-(2-Isopropyl-5-methylphenoxy)ethoxy]-3-[2-(5-isopropyl-2-methylphenoxy)ethoxy]-1,4-dioxane | C28H40O6

2-[2-(2-Isopropyl-5-methylphenoxy)ethoxy]-3-[2-(5-isopropyl-2-methylphenoxy)ethoxy]-1,4-dioxane

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID5044324

More details:






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

1,4-Dioxane, 2-[2-[2-methyl-5-(1-methylethyl)phenoxy]ethoxy]-3-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethoxy]- [ACD/Index Name]
2-[2-(2-Isopropyl-5-methylphenoxy)ethoxy]-3-[2-(5-isopropyl-2-methylphenoxy)ethoxy]-1,4-dioxan [German] [ACD/IUPAC Name]
2-[2-(2-Isopropyl-5-methylphenoxy)ethoxy]-3-[2-(5-isopropyl-2-methylphenoxy)ethoxy]-1,4-dioxane [ACD/IUPAC Name]
2-[2-(2-Isopropyl-5-méthylphénoxy)éthoxy]-3-[2-(5-isopropyl-2-méthylphénoxy)éthoxy]-1,4-dioxane [French] [ACD/IUPAC Name]

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

CBDivE_012126 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 226.5±30.0 °C
Index of Refraction: 1.537
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37749.23
ACD/KOC (pH 5.5): 65725.55
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37749.23
ACD/KOC (pH 7.4): 65725.55
Polar Surface Area: 55 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 428.6±5.0 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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-011  (Modified Grain method)
    Subcooled liquid VP: 7.68E-009 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):  0.003126
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-013  atm-m3/mole
   Group Method:   1.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -10.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3844
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0788
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6912
 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):  1.02E-006 Pa (7.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93 
       Octanol/air (Koa) model:  2.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4306 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  936.5
      Log Koc:  2.971 

 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 = 4.290 (BCF = 1.952e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+009  hours   (8.596E+007 days)
    Half-Life from Model Lake :  2.25E+010  hours   (9.377E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       9.97e-005       1.32         1000       
   Water     0.82            4.32e+003    1000       
   Soil      55.4            8.64e+003    1000       
   Sediment  43.7            3.89e+004    0          
     Persistence Time: 1.41e+004 hr




                    

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