ChemSpider 2D Image | cis-2,4-Dimethyl-1,3-dioxane | C6H12O2

cis-2,4-Dimethyl-1,3-dioxane

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID19953832
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,4R)-2,4-Dimethyl-1,3-dioxan [German] [ACD/IUPAC Name]
(2S,4R)-2,4-Dimethyl-1,3-dioxane [ACD/IUPAC Name]
(2S,4R)-2,4-Diméthyl-1,3-dioxane [French] [ACD/IUPAC Name]
1,3-Dioxane, 2,4-dimethyl-, (2S,4R)- [ACD/Index Name]
cis-2,4-Dimethyl-1,3-dioxane
(Z)-2,4-Dimethyl-1,3-dioxane
15042-59-8 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 116.5±0.0 °C at 760 mmHg
Vapour Pressure: 21.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±3.0 kJ/mol
Flash Point: 29.9±12.3 °C
Index of Refraction: 1.399
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: 0.54
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.78
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.78
Polar Surface Area: 18 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 128.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  116.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.397e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-005  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -2.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0025
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4347
   Biowin6 (MITI Non-Linear Model):   0.3124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0013
 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):  2.72E+003 Pa (20.4 mm Hg)
  Log Koa (Koawin est  ): 3.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-009 
       Octanol/air (Koa) model:  1.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-008 
       Mackay model           :  8.82E-008 
       Octanol/air (Koa) model:  9.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0195 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285
      Log Koc:  0.109 

 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 = 0.085 (BCF = 1.215)
       log Kow used: 1.02 (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:               4.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                2.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            7.77         1000       
   Water     45.1            360          1000       
   Soil      53              720          1000       
   Sediment  0.0908          3.24e+003    0          
     Persistence Time: 282 hr




                    

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