ChemSpider 2D Image | 5-Methyl-2-(2-methyl-2-propanyl)-2-propyl-2,5-dihydrofuran | C12H22O

5-Methyl-2-(2-methyl-2-propanyl)-2-propyl-2,5-dihydrofuran

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID9833132

More details:






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

5-Methyl-2-(2-methyl-2-propanyl)-2-propyl-2,5-dihydrofuran [ACD/IUPAC Name]
5-Methyl-2-(2-methyl-2-propanyl)-2-propyl-2,5-dihydrofuran [German] [ACD/IUPAC Name]
5-Méthyl-2-(2-méthyl-2-propanyl)-2-propyl-2,5-dihydrofurane [French] [ACD/IUPAC Name]
Furan, 2-(1,1-dimethylethyl)-2,5-dihydro-5-methyl-2-propyl- [ACD/Index Name]
T5O CUTJ BX1&1&1 B3 E1 [WLN]
871465-49-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 217.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 80.3±22.3 °C
Index of Refraction: 1.445
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.64
ACD/KOC (pH 5.5): 1850.99
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.64
ACD/KOC (pH 7.4): 1850.99
Polar Surface Area: 9 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 211.8±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):  204.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.418  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.25
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.782E-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:  -0.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0545
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4322
   Biowin6 (MITI Non-Linear Model):   0.2382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5431
 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):  51.3 Pa (0.385 mm Hg)
  Log Koa (Koawin est  ): 4.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-008 
       Octanol/air (Koa) model:  2.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-006 
       Mackay model           :  4.68E-006 
       Octanol/air (Koa) model:  1.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9799 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 3.39E-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 = 2.653 (BCF = 450.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.00568 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.517  hours
    Half-Life from Model Lake :      129.8  hours   (5.407 days)

 Removal In Wastewater Treatment:
    Total removal:              79.09  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    35.92  percent
    Total to Air:               42.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.324           3.18         1000       
   Water     9.94            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.29            8.1e+003     0          
     Persistence Time: 803 hr




                    

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