ChemSpider 2D Image | 5-Methyl-2-(2-methyl-2-propanyl)-2-propyltetrahydrofuran | C12H24O

5-Methyl-2-(2-methyl-2-propanyl)-2-propyltetrahydrofuran

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID9833137

More details:






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

5-Methyl-2-(2-methyl-2-propanyl)-2-propyltetrahydrofuran [ACD/IUPAC Name]
5-Methyl-2-(2-methyl-2-propanyl)-2-propyltetrahydrofuran [German] [ACD/IUPAC Name]
5-Méthyl-2-(2-méthyl-2-propanyl)-2-propyltétrahydrofurane [French] [ACD/IUPAC Name]
Furan, 2-(1,1-dimethylethyl)tetrahydro-5-methyl-2-propyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 205.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 72.0±15.3 °C
Index of Refraction: 1.433
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1698.08
ACD/KOC (pH 5.5): 7138.41
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1698.08
ACD/KOC (pH 7.4): 7138.41
Polar Surface Area: 9 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 218.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.473  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.562
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-004  atm-m3/mole
   Group Method:   3.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -1.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0554
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4533
   Biowin6 (MITI Non-Linear Model):   0.3090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6361
 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):  58 Pa (0.435 mm Hg)
  Log Koa (Koawin est  ): 6.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-008 
       Octanol/air (Koa) model:  2.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-006 
       Mackay model           :  4.14E-006 
       Octanol/air (Koa) model:  2.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7995 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.1
      Log Koc:  2.503 

 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 = 2.819 (BCF = 658.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000814 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.362  hours
    Half-Life from Model Lake :      139.6  hours   (5.817 days)

 Removal In Wastewater Treatment:
    Total removal:              66.20  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    55.20  percent
    Total to Air:               10.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.819           13.7         1000       
   Water     8.77            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.72            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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