ChemSpider 2D Image | 3-O-Ethylascorbic acid | C8H12O6

3-O-Ethylascorbic acid

  • Molecular FormulaC8H12O6
  • Average mass204.177 Da
  • Monoisotopic mass204.063385 Da
  • ChemSpider ID132853

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Ascorbic acid, 3-O-ethyl-
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-4-ethoxy-3-hydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-4-ethoxy-3-hydroxy-2(5H)-furanone [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-4-éthoxy-3-hydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-4-ethoxy-3-hydroxyfuran-2(5H)-one (non-preferred name)
3-O-Ethylascorbic acid
3-O-Ethyl-L-ascorbic acid
86404-04-8 [RN]
MFCD09261382 [MDL number]
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6MW60CB71P [DBID]
CCRIS 4693 [DBID]
CCRIS 7479 [DBID]
UNII:6MW60CB71P [DBID]
UNII-6MW60CB71P [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 551.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±6.0 kJ/mol
    Flash Point: 228.5±23.6 °C
    Index of Refraction: 1.555
    Molar Refractivity: 44.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.80
    ACD/LogD (pH 5.5): -1.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.00
    ACD/LogD (pH 7.4): -1.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.89
    Polar Surface Area: 96 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 139.1±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) =  -3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  1e+006
       log Kow used: -3.31 (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:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.090E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.31  (KowWin est)
  Log Kaw used:  -6.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9534
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3594  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9943
   Biowin6 (MITI Non-Linear Model):   0.9329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9950
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 2.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3803 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (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: -3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.836E+004  hours   (2015 days)
    Half-Life from Model Lake : 5.277E+005  hours   (2.199E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.358           2.03         1000       
   Water     42.4            208          1000       
   Soil      57.2            416          1000       
   Sediment  0.0734          1.87e+003    0          
     Persistence Time: 247 hr

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