ChemSpider 2D Image | Vitamin C | C6H8O6

Vitamin C

  • Molecular FormulaC6H8O6
  • Average mass176.124 Da
  • Monoisotopic mass176.032089 Da
  • ChemSpider ID10189562
  • defined stereocentres - 2 of 2 defined stereocentres


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

Ascorbic acid [INN] [Wiki]
Vitamin C [Wiki]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxy-2(5H)-furanon
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxy-2(5H)-furanone [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-3,4-dihydroxy-2(5H)-furanone
(5R)-5-[(1S)-1,2-Dihydroxyéthyl]-3,4-dihydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one
200-066-2 [EINECS]
4-18-00-03038 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

255564_SIAL [DBID]
33034_RIEDEL [DBID]
47863_SUPELCO [DBID]
95209_FLUKA [DBID]
95210_FLUKA [DBID]
95212_FLUKA [DBID]
A0278_SIGMA [DBID]
A2174_SIGMA [DBID]
A2218_SIGMA [DBID]
A2343_SIGMA [DBID]
More...

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

Density: 2.0±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 238.2±23.6 °C
Index of Refraction: 1.711
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.41
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 140.6±3.0 dyne/cm
Molar Volume: 90.1±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) =  -1.88
    Log Kow (Exper. database match) =  -1.85
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    MP  (exp database):  168.5 deg C
    Subcooled liquid VP: 5.4E-009 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: -1.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+005 mg/L (40 deg C)
        Exper. Ref:  MERCK INDEX (1996)
     Water Sol (Exper. database match) =  4e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  400000.00
       Exper. Ref:  MERCK INDEX (1996)
    Wat Sol (Exper. database match) =  400000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (exp database)
  Log Kaw used:  -5.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4728
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5900  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3404  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1876
   Biowin6 (MITI Non-Linear Model):   0.9838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4386
 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):  7.2E-007 Pa (5.4E-009 mm Hg)
  Log Koa (Koawin est  ): 3.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  2.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7969 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  4.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+004  hours   (795.5 days)
    Half-Life from Model Lake : 2.084E+005  hours   (8683 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       0.618           3.87         1000       
   Water     41.8            208          1000       
   Soil      57.5            416          1000       
   Sediment  0.0723          1.87e+003    0          
     Persistence Time: 254 hr




                    

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