ChemSpider 2D Image | 2,3-Bis(4-butoxyphenoxy)-1,4-dioxane | C24H32O6

2,3-Bis(4-butoxyphenoxy)-1,4-dioxane

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID2127660

More details:

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

1,4-Dioxane, 2,3-bis(4-butoxyphenoxy)- [ACD/Index Name]
2,3-Bis-(4-butoxy-phenoxy)-[1,4]dioxane
2,3-Bis(4-butoxyphenoxy)-1,4-dioxan [German] [ACD/IUPAC Name]
2,3-Bis(4-butoxyphenoxy)-1,4-dioxane [ACD/IUPAC Name]
2,3-Bis(4-butoxyphénoxy)-1,4-dioxane [French] [ACD/IUPAC Name]

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

AG-690/12868275 [DBID]
BAS 00523825 [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: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 218.8±30.0 °C
Index of Refraction: 1.528
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5110.77
ACD/KOC (pH 5.5): 15708.22
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5110.77
ACD/KOC (pH 7.4): 15708.22
Polar Surface Area: 55 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 374.6±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-010  (Modified Grain method)
    Subcooled liquid VP: 5.09E-008 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):  0.01403
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-012  atm-m3/mole
   Group Method:   2.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -10.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5990
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6256  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6843
   Biowin6 (MITI Non-Linear Model):   0.3472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5296
 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):  6.79E-006 Pa (5.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  3.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3745 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.646E+004
      Log Koc:  4.667 

 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 = 4.021 (BCF = 1.05e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4461  hours   (185.9 days)
    Half-Life from Model Lake : 4.883E+004  hours   (2035 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.043           2.75         1000       
   Water     3.5             900          1000       
   Soil      35.4            1.8e+003     1000       
   Sediment  61              8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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