ChemSpider 2D Image | 2,3-Bis(4-cyclohexylphenoxy)-1,4-dioxane | C28H36O4

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

  • Molecular FormulaC28H36O4
  • Average mass436.583 Da
  • Monoisotopic mass436.261353 Da
  • ChemSpider ID2127928

More details:






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

1,4-Dioxane, 2,3-bis(4-cyclohexylphenoxy)- [ACD/Index Name]
2,3-Bis-(4-cyclohexyl-phenoxy)-[1,4]dioxane
2,3-Bis(4-cyclohexylphenoxy)-1,4-dioxan [German] [ACD/IUPAC Name]
2,3-Bis(4-cyclohexylphenoxy)-1,4-dioxane [ACD/IUPAC Name]
2,3-Bis(4-cyclohexylphénoxy)-1,4-dioxane [French] [ACD/IUPAC Name]

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

BAS 00523818 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 587.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 136.0±36.9 °C
Index of Refraction: 1.559
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.26
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 159775.02
ACD/KOC (pH 5.5): 184607.23
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 159775.02
ACD/KOC (pH 7.4): 184607.23
Polar Surface Area: 37 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 389.9±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) =  8.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-011  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  7.321e-005
       log Kow used: 8.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-010  atm-m3/mole
   Group Method:   3.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.187E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.66  (KowWin est)
  Log Kaw used:  -7.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2181
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9511  (months      )
   Biowin4 (Primary Survey Model) :   3.2155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1145
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6098
 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):  1.01E-006 Pa (7.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97 
       Octanol/air (Koa) model:  6.17E+003 
   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 = 103.2378 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 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    :  1.72E+005
      Log Koc:  5.235 

 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 = 2.540 (BCF = 346.7)
       log Kow used: 8.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.972E+004  hours   (1655 days)
    Half-Life from Model Lake : 4.335E+005  hours   (1.806E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0217          2.49         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.82e+003 hr




                    

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