ChemSpider 2D Image | 1307286 | C4D8O2

1307286

  • Molecular FormulaC4D8O2
  • Average mass96.154 Da
  • Monoisotopic mass96.102646 Da
  • ChemSpider ID78670
  • Non-standard isotope - Non-standard isotope


More details:






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

(2H8)-1,4-Dioxan [German] [ACD/IUPAC Name]
(2H8)-1,4-Dioxane [ACD/IUPAC Name]
(2H8)-1,4-Dioxane [French] [ACD/IUPAC Name]
1,4-Dioxane-d8 [ACD/Index Name]
1,4-DIOXANE-D8
1307286
17647-74-4 [RN]
200-659-6 [EINECS]
MFCD00044239 [MDL number]
Octadeuterodioxane
More...

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

186406_ALDRICH [DBID]
269816_ALDRICH [DBID]
308803_ALDRICH [DBID]
437735_ALDRICH [DBID]
4M4829U_SUPELCO [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 102.9±8.0 °C at 760 mmHg
Vapour Pressure: 38.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±0.0 kJ/mol
Flash Point: 12.2±0.0 °C
Index of Refraction: 1.404
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.57
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.57
Polar Surface Area: 18 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 88.5±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) =  -0.32
    Log Kow (Exper. database match) =  -0.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  11.8 deg C
    BP  (exp database):  101.5 deg C
    VP  (exp database):  3.81E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.139e+005
       log Kow used: -0.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-006  atm-m3/mole
   Group Method:   1.12E-007  atm-m3/mole
   Exper Database: 4.80E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (exp database)
  Log Kaw used:  -3.707  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.437
      Log Koa (experimental database):  3.180

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0109
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.6713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1585
 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):  5.08E+003 Pa (38.1 mm Hg)
  Log Koa (Exp database): 3.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-010 
       Octanol/air (Koa) model:  3.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-008 
       Mackay model           :  4.72E-008 
       Octanol/air (Koa) model:  2.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0312 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-008 (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: -0.27 (expkow database)

 Volatilization from Water:
    Henry LC:  4.8E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      115.5  hours   (4.811 days)
    Half-Life from Model Lake :       1338  hours   (55.76 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            23.6         1000       
   Water     47.3            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 338 hr




                    

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