ChemSpider 2D Image | MFCD01248817 | C12H18O7

MFCD01248817

  • Molecular FormulaC12H18O7
  • Average mass274.267 Da
  • Monoisotopic mass274.105255 Da
  • ChemSpider ID1403811

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carbonsäure [German] [ACD/IUPAC Name]
(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxylic acid [ACD/IUPAC Name]
25253-46-7 [RN]
Acide (3aR,5S,5aR,8aS,8bR)-2,2,7,7-tétraméthyltétrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyrane-5-carboxylique [French] [ACD/IUPAC Name]
Diacetone-D-galacturonic acid
MFCD01248817
(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-2H,3aH,7H-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxylic acid (non-preferred name)
(3AR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-carboxylic acid
1,2,3,4-DI-O-ISOPROPYLIDENE-α-D-GALACTURONIC ACID
1,2,3,4-DI-O-ISOPROPYLIDENE-α-D-GALACTURONICACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 386.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±6.0 kJ/mol
    Flash Point: 145.1±21.4 °C
    Index of Refraction: 1.470
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 219.2±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 4.52E-005 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):  5729
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4150
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2838
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0529
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 15.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3053 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.028 (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]:
    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: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.103E+012  hours   (2.126E+011 days)
    Half-Life from Model Lake : 5.567E+013  hours   (2.32E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5e-009        4.82         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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