ChemSpider 2D Image | (4R,4'S)-4,4'-Bi-1,3-dioxolane-2,2'-dione | C6H6O6

(4R,4'S)-4,4'-Bi-1,3-dioxolane-2,2'-dione

  • Molecular FormulaC6H6O6
  • Average mass174.108 Da
  • Monoisotopic mass174.016434 Da
  • ChemSpider ID17346639

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,4'S)-4,4'-Bi-1,3-dioxolan-2,2'-dion [German] [ACD/IUPAC Name]
(4R,4'S)-4,4'-Bi-1,3-dioxolane-2,2'-dione [ACD/IUPAC Name]
(4R,4'S)-4,4'-Bi-1,3-dioxolane-2,2'-dione [French] [ACD/IUPAC Name]
[4,4'-Bi-1,3-dioxolane]-2,2'-dione, (4R,4'S)- [ACD/Index Name]
24690-44-6 [RN]
ERYTHRITOL 1,2:3,4-DICARBONATE
Erythritol bis(carbonate)

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

E1381_SIGMA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 535.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 250.1±30.2 °C
Index of Refraction: 1.510
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.48
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.48
Polar Surface Area: 71 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 108.3±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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.2E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.822e+005
       log Kow used: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.794E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -4.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.6310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2585
   Biowin6 (MITI Non-Linear Model):   0.0922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6750
 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):  1.09E-005 Pa (8.2E-008 mm Hg)
  Log Koa (Koawin est  ): 3.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  3.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  2.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3637 E-12 cm3/molecule-sec
      Half-Life =     1.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.19
      Log Koc:  1.283 

 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: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      573.6  hours   (23.9 days)
    Half-Life from Model Lake :       6368  hours   (265.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            30.7         1000       
   Water     42.6            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 445 hr

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