ChemSpider 2D Image | 2,2-Dimethyl-1,3-dioxan-5-one | C6H10O3

2,2-Dimethyl-1,3-dioxan-5-one

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID2014950

More details:






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

1,3-Dioxan-5-one, 2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-1,3-dioxan-5-on [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,3-dioxan-5-one [ACD/IUPAC Name]
2,2-Diméthyl-1,3-dioxan-5-one [French] [ACD/IUPAC Name]
MFCD00671514 [MDL number]
[74181-34-3]
17997-47-6 [RN]
2,2-Dimethyl-1,3-Dioxan-5-One (en)
2,2-dimethyl-1,3-dioxan-5-one, tech.
2,2-Dimethyl-1,3-dioxan-5-one?
More...

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

CCRIS 4693 [DBID]
ZINC02567285 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22937]
    • Safety:

      20/21/22 Novochemy [NC-22937]
      20/21/36/37/39 Novochemy [NC-22937]
      GHS07; GHS09 Novochemy [NC-22937]
      H304; H403 Novochemy [NC-22937]
      IRRITANT Matrix Scientific 087907
      P332+P313; P305+P351+P338 Novochemy [NC-22937]
      R22 Novochemy [NC-22937]
      TBC SynQuest 2H17-1-96
      Warning Novochemy [NC-22937]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 186.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 56.4±11.0 °C
Index of Refraction: 1.418
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.46
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.46
Polar Surface Area: 36 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 123.5±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.781  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.035e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3804e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -4.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1862
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5535
   Biowin6 (MITI Non-Linear Model):   0.5741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8037
 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):  95.3 Pa (0.715 mm Hg)
  Log Koa (Koawin est  ): 5.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-008 
       Octanol/air (Koa) model:  7.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  6.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4981 E-12 cm3/molecule-sec
      Half-Life =     1.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-006 (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 = 0.155 (BCF = 1.428)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      670.4  hours   (27.93 days)
    Half-Life from Model Lake :       7409  hours   (308.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            27           1000       
   Water     47              900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 636 hr




                    

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