ChemSpider 2D Image | UNII:S0859MSI8I | C8H14O4

UNII:S0859MSI8I

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID12677

More details:

Featured data source
The Merck Index Online

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

Dimethoxane
1,3-Dioxan-4-ol, 2,6-dimethyl-, acetate [ACD/Index Name]
2,6-Dimethyl-1,3-dioxan-4-yl acetate [ACD/IUPAC Name]
2,6-Dimethyl-1,3-dioxan-4-yl-acetat [German] [ACD/IUPAC Name]
828-00-2 [RN]
Acétate de 2,6-diméthyl-1,3-dioxan-4-yle [French] [ACD/IUPAC Name]
UNII:S0859MSI8I
(2,6-dimethyl-1,3-dioxan-4-yl) acetate
1,3-Dioxan-4-ol, 2,6-dimethyl-, 4-acetate
2,4-Dimethyl-6-acetoxy-1,3-dioxane
More...

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

437158_ALDRICH [DBID]
AI3-51032 [DBID]
BRN 0128710 [DBID]
Caswell No. 363 [DBID]
CCRIS 246 [DBID]
EPA Pesticide Chemical Code 001001 [DBID]
HSDB 4311 [DBID]
NCGC00090862-01 [DBID]
NCI-C56213 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 212.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 83.3±26.0 °C
Index of Refraction: 1.441
Molar Refractivity: 42.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 59.23
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 59.23
Polar Surface Area: 45 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 31.9±5.0 dyne/cm
Molar Volume: 160.2±5.0 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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.142  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  74-75 @ 6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.258e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  BUDAVARI,S (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97592 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BUDAVARI,S (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1441
   Biowin2 (Non-Linear Model)     :   0.0958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.4098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2531
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 5.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  1.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  1.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7353 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.079E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.433  days   
  Kb Half-Life at pH 7:      74.333  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6233  hours   (259.7 days)
    Half-Life from Model Lake : 6.811E+004  hours   (2838 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.599           5.49         1000       
   Water     44.8            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0843          3.24e+003    0          
     Persistence Time: 377 hr

Click to predict properties on the Chemicalize site


Advertisement