ChemSpider 2D Image | hydroxycitric acid | C6H8O8

hydroxycitric acid

  • Molecular FormulaC6H8O8
  • Average mass208.123 Da
  • Monoisotopic mass208.021912 Da
  • ChemSpider ID110439

More details:






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

1,2,3-Propanetricarboxylic acid, 1,2-dihydroxy-
3-C-Carboxy-2-deoxypentaric acid [ACD/IUPAC Name]
3-C-Carboxy-2-desoxypentarsäure [German] [ACD/IUPAC Name]
6205-14-7 [RN]
Acide 3-C-carboxy-2-désoxypentarique [French] [ACD/IUPAC Name]
ALLO-2-HYDROXYCITRIC ACID
hydroxycitric acid
Pentaric acid, 3-C-carboxy-2-deoxy- [ACD/Index Name]
(-)hydrOXYCITRIC ACID
(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid
More...

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

8W94T9026R [DBID]
JA6JYO433E [DBID]
NCI60_037295 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 393.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 205.8±24.4 °C
Index of Refraction: 1.620
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -7.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 131.8±3.0 dyne/cm
Molar Volume: 106.9±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  6.966e+005
       log Kow used: -0.99 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8413
   Biowin2 (Non-Linear Model)     :   0.7985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7809  (days        )
   Biowin4 (Primary Survey Model) :   4.6802  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8640
   Biowin6 (MITI Non-Linear Model):   0.8394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0551
 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):  6.17E-007 Pa (4.63E-009 mm Hg)
  Log Koa (Koawin est  ): 12.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86 
       Octanol/air (Koa) model:  0.473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8534 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.497E+011  hours   (2.707E+010 days)
    Half-Life from Model Lake : 7.088E+012  hours   (2.953E+011 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       3.44e-005       10.8         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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