ChemSpider 2D Image | 2,4-Dipentyl-1,3-dioxane | C14H28O2

2,4-Dipentyl-1,3-dioxane

  • Molecular FormulaC14H28O2
  • Average mass228.371 Da
  • Monoisotopic mass228.208923 Da
  • ChemSpider ID13474667

More details:






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

1,3-Dioxane, 2,4-dipentyl- [ACD/Index Name]
2,4-Dipentyl-1,3-dioxan [German] [ACD/IUPAC Name]
2,4-Dipentyl-1,3-dioxane [ACD/IUPAC Name]
2,4-Dipentyl-1,3-dioxane [French] [ACD/IUPAC Name]
202188-46-3 [RN]
T6O COTJ B5 D5 [WLN]
Hexanal octane-1,3-dione acetal

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

8K24ODV341 [DBID]
UNII:8K24ODV341 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 109.2±12.3 °C
Index of Refraction: 1.432
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2663.59
ACD/KOC (pH 5.5): 9852.46
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2663.59
ACD/KOC (pH 7.4): 9852.46
Polar Surface Area: 18 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 262.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00454  (Modified Grain method)
    Subcooled liquid VP: 0.00655 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):  1.848
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-004  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.382E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -1.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1610
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2738  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.3560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4262
 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):  0.873 Pa (0.00655 mm Hg)
  Log Koa (Koawin est  ): 6.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  8.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7763 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.9
      Log Koc:  2.276 

 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 = 2.110 (BCF = 128.8)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000503 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.301  hours
    Half-Life from Model Lake :      162.7  hours   (6.78 days)

 Removal In Wastewater Treatment:
    Total removal:              77.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    73.23  percent
    Total to Air:                3.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            5.26         1000       
   Water     18.6            208          1000       
   Soil      68.6            416          1000       
   Sediment  11.8            1.87e+003    0          
     Persistence Time: 292 hr




                    

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