ChemSpider 2D Image | (2s,4s,6s)-2,4,6-Trimethyl-1,3,5-trioxane | C6H12O3

(2s,4s,6s)-2,4,6-Trimethyl-1,3,5-trioxane

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID10385259
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2s,4s,6s)-2,4,6-Trimethyl-1,3,5-trioxan [German] [ACD/IUPAC Name]
(2s,4s,6s)-2,4,6-Trimethyl-1,3,5-trioxane [ACD/IUPAC Name]
(2s,4s,6s)-2,4,6-Triméthyl-1,3,5-trioxane [French] [ACD/IUPAC Name]
1,3,5-Trioxane, 2,4,6-trimethyl-, (2α,4α,6α)- [ACD/Index Name]
123-63-7 [RN]
204-639-8 [EINECS]
Paraldehyde [USP] [Wiki]
UNII-S6M3YBG8QA

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

Density: 0.9±0.1 g/cm3
Boiling Point: 124.0±0.0 °C at 760 mmHg
Vapour Pressure: 15.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 39.2±19.1 °C
Index of Refraction: 1.386
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.28
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.28
Polar Surface Area: 28 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 139.6±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) =  0.70
    Log Kow (Exper. database match) =  0.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12.6 deg C
    BP  (exp database):  124.3 deg C
    VP  (exp database):  1.10E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.414e+004
       log Kow used: 0.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.12e+005 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25586 mg/L
    Wat Sol (Exper. database match) =  112000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-007  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
   Exper Database: 1.71E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (exp database)
  Log Kaw used:  -3.155  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3575
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8811  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3619
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0560
 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):  1.47E+003 Pa (11 mm Hg)
  Log Koa (Koawin est  ): 3.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-009 
       Octanol/air (Koa) model:  1.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-008 
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  1.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8030 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.71E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      40.53  hours   (1.689 days)
    Half-Life from Model Lake :      538.6  hours   (22.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            11.8         1000       
   Water     46.3            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 318 hr




                    

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