ChemSpider 2D Image | 2,2,4-TRIMETHYL-1,3-DIOXOLANE | C6H12O2

2,2,4-TRIMETHYL-1,3-DIOXOLANE

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID56172

More details:

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

1,3-Dioxolane, 2,2,4-trimethyl- [ACD/Index Name]
1193-11-9 [RN]
2,2,4-Trimethyl-1,3-dioxacyclopentane
2,2,4-Trimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2,2,4-TRIMETHYL-1,3-DIOXOLANE [ACD/IUPAC Name]
2,2,4-Triméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
214-766-0 [EINECS]
MFCD00090841 [MDL number]
(??)-2,2,4-Trimethyl-1,3-dioxolane
[1193-11-9] [RN]
More...

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

UNII:Z0H09N14AR [DBID]
Z0H09N14AR [DBID]
FEMA No. 3441 [DBID]
NSC 87545 [DBID]
NSC87545 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 107.0±8.0 °C at 760 mmHg
Vapour Pressure: 32.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 18.8±12.3 °C
Index of Refraction: 1.396
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 68.63
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 68.63
Polar Surface Area: 18 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 129.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3763
       log Kow used: 1.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.11e+005 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17502 mg/L
    Wat Sol (Exper. database match) =  111000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.108E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1864
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4705
   Biowin6 (MITI Non-Linear Model):   0.3828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3319
 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):  2.19E+003 Pa (16.4 mm Hg)
  Log Koa (Koawin est  ): 4.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  5.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  4.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9200 E-12 cm3/molecule-sec
      Half-Life =     0.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022
      Log Koc:  0.010 

 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 = 0.598 (BCF = 3.965)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.19  hours
    Half-Life from Model Lake :      234.2  hours   (9.76 days)

 Removal In Wastewater Treatment:
    Total removal:               4.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                2.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            17.2         1000       
   Water     37.5            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 531 hr

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