ChemSpider 2D Image | 2,2,5,5-Tetramethyldihydro-3(2H)-furanone | C8H14O2

2,2,5,5-Tetramethyldihydro-3(2H)-furanone

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID122129

More details:






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

2,2,5,5-Tetramethyldihydro-3(2H)-furanon [German] [ACD/IUPAC Name]
2,2,5,5-Tetramethyldihydro-3(2H)-furanone [ACD/IUPAC Name]
2,2,5,5-Tétraméthyldihydro-3(2H)-furanone [French] [ACD/IUPAC Name]
2,2,5,5-Tetramethyldihydrofuran-3(2H)-one
2,2,5,5-Tetramethyltetrahydro-3-ketofuran
3(2H)-Furanone, dihydro-2,2,5,5-tetramethyl- [ACD/Index Name]
Dihydro-2,2,5,5-tetramethyl-3(2H)-furanone
[5455-94-7]
2,2,5,5-tetramethyl-2,4,5-trihydrofuran-3-one
2,2,5,5-tetramethyloxolan-3-one
More...

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

310603_ALDRICH [DBID]
MFCD00009614 [DBID]
NSC5593 [DBID]
ZINC00166099 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 149.8±0.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 39.4±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 85.76
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 85.76
Polar Surface Area: 26 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 153.1±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.831  (Modified Grain method)
    Subcooled liquid VP: 0.848 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):  8897
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0285
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5649
   Biowin6 (MITI Non-Linear Model):   0.5644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9198
 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):  113 Pa (0.848 mm Hg)
  Log Koa (Koawin est  ): 4.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-008 
       Octanol/air (Koa) model:  1.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.58E-007 
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  1.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5819 E-12 cm3/molecule-sec
      Half-Life =     2.986 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609
      Log Koc:  0.416 

 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 = 0.170 (BCF = 1.478)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      125.4  hours   (5.227 days)
    Half-Life from Model Lake :       1469  hours   (61.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.19            71.7         1000       
   Water     46.8            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 607 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form