ChemSpider 2D Image | 2-[6-Methyl-6-(5-methyl-5-vinyltetrahydro-2-furanyl)-1,2-dioxan-3-yl]-2-propanol | C15H26O4

2-[6-Methyl-6-(5-methyl-5-vinyltetrahydro-2-furanyl)-1,2-dioxan-3-yl]-2-propanol

  • Molecular FormulaC15H26O4
  • Average mass270.365 Da
  • Monoisotopic mass270.183105 Da
  • ChemSpider ID114574

More details:

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

1,2-Dioxane-3-methanol, 6-(5-ethenyltetrahydro-5-methyl-2-furanyl)-α,α,6-trimethyl- [ACD/Index Name]
2-[6-Methyl-6-(5-methyl-5-vinyltetrahydro-2-furanyl)-1,2-dioxan-3-yl]-2-propanol [ACD/IUPAC Name]
2-[6-Methyl-6-(5-methyl-5-vinyltetrahydro-2-furanyl)-1,2-dioxan-3-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[6-Méthyl-6-(5-méthyl-5-vinyltétrahydro-2-furanyl)-1,2-dioxan-3-yl]-2-propanol [French] [ACD/IUPAC Name]
6-(5-Ethenyltetrahydro-5-methyl-2-furanyl)-α,α,6-trimethyl-1,2-dioxane-3-methanol
106533-43-1 [RN]
Fercoperol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.7±6.0 kJ/mol
Flash Point: 150.1±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.64
ACD/KOC (pH 5.5): 510.80
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.64
ACD/KOC (pH 7.4): 510.80
Polar Surface Area: 48 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 246.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-006  (Modified Grain method)
    Subcooled liquid VP: 1.68E-005 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):  55.24
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -7.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2803
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9567  (months      )
   Biowin4 (Primary Survey Model) :   2.9876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3639
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9466 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.336 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287
      Log Koc:  2.458 

 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 = 2.030 (BCF = 107.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+006  hours   (7.85E+004 days)
    Half-Life from Model Lake : 2.055E+007  hours   (8.564E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00253         4.54         1000       
   Water     9.22            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.9             1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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