ChemSpider 2D Image | (4S,5R)-4,5-Dimethyl-1,3-dioxane | C6H12O2

(4S,5R)-4,5-Dimethyl-1,3-dioxane

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID10385248

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-4,5-Dimethyl-1,3-dioxan [German] [ACD/IUPAC Name]
(4S,5R)-4,5-Dimethyl-1,3-dioxane [ACD/IUPAC Name]
(4S,5R)-4,5-Diméthyl-1,3-dioxane [French] [ACD/IUPAC Name]
1,3-Dioxane, 4,5-dimethyl-, (4S,5R)- [ACD/Index Name]
1121-20-6 [RN]
rel-(4R,5S)-4,5-Dimethyl-1,3-dioxane

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

Density: 0.9±0.0 g/cm3
Boiling Point: 126.3±0.0 °C at 760 mmHg
Vapour Pressure: 14.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 34.9±0.0 kJ/mol
Flash Point: 30.1±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 31.1±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 66.58
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 66.58
Polar Surface Area: 18 Å2
Polarizability: 12.3±0.0 10-24cm3
Surface Tension: 25.2±0.0 dyne/cm
Molar Volume: 128.5±0.0 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):  9.54  (Mean VP of Antoine & Grain methods)

 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:   1.20E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-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):  1.18E+003 Pa (8.84 mm Hg)
  Log Koa (Koawin est  ): 3.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-009 
       Octanol/air (Koa) model:  1.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-008 
       Mackay model           :  2.04E-007 
       Octanol/air (Koa) model:  9.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6683 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.312
      Log Koc:  0.118 

 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       1.7             7.62         1000       
   Water     45.1            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0908          3.24e+003    0          
     Persistence Time: 282 hr

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