ChemSpider 2D Image | 5-Methyl-2-(2-pentanyl)-5-propyl-1,3-dioxane | C13H26O2

5-Methyl-2-(2-pentanyl)-5-propyl-1,3-dioxane

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID145734

More details:






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

1,3-Dioxane, 5-methyl-2-(1-methylbutyl)-5-propyl- [ACD/Index Name]
279-482-1 [EINECS]
5-Methyl-2-(2-pentanyl)-5-propyl-1,3-dioxan [German] [ACD/IUPAC Name]
5-Methyl-2-(2-pentanyl)-5-propyl-1,3-dioxane [ACD/IUPAC Name]
5-Méthyl-2-(2-pentanyl)-5-propyl-1,3-dioxane [French] [ACD/IUPAC Name]
T6O COTJ BY3&1 E3 E1 [WLN]
[80480-24-6] [RN]
1,3-DIOXANE,5-METHYL-2-(1-METHYLBUTYL)-5-PROPYL-
5-methyl-2-(1-methylbutyl)-5-propyl-1,3-dioxane
5-Methyl-2-(pentan-2-yl)-5-propyl-1,3-dioxane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 250.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 97.5±12.3 °C
Index of Refraction: 1.428
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 454.92
ACD/KOC (pH 5.5): 2780.71
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 454.92
ACD/KOC (pH 7.4): 2780.71
Polar Surface Area: 18 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 246.2±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0326  (Modified Grain method)
    Subcooled liquid VP: 0.037 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):  7.17
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-004  atm-m3/mole
   Group Method:   1.86E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -1.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2332
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3455
   Biowin6 (MITI Non-Linear Model):   0.1918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5934
 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):  4.93 Pa (0.037 mm Hg)
  Log Koa (Koawin est  ): 6.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  3.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-005 
       Mackay model           :  4.86E-005 
       Octanol/air (Koa) model:  2.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4770 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.08
      Log Koc:  1.876 

 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 = 2.646 (BCF = 442.7)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000379 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.756  hours
    Half-Life from Model Lake :      163.7  hours   (6.822 days)

 Removal In Wastewater Treatment:
    Total removal:              53.41  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    45.40  percent
    Total to Air:                7.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.512           8.16         1000       
   Water     10              900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.33            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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