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ChemSpider 2D Image | (1S,3R,4s)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid | C7H12O6

(1S,3R,4s)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

  • Molecular FormulaC7H12O6
  • Average mass192.167 Da
  • Monoisotopic mass192.063385 Da
  • ChemSpider ID16498843
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1S,3R,4s)-1,3,4,5-Tetrahydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4s)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
[1R-(1a,3a,4a,5b)]-1,3,4,5-Tetrahydroxycyclohexanecarboxylic Acid
77-95-2 [RN]
Acide (1S,3R,4s)-1,3,4,5-tétrahydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1α,3α,4α)- [ACD/Index Name]
(-)-quinate
(-)-Quinic acid
(1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
(1R,3R,4S)-1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid
More...

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

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

Density: 1.8±0.1 g/cm3
Boiling Point: 438.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 233.1±25.2 °C
Index of Refraction: 1.687
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.01
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 139.5±3.0 dyne/cm
Molar Volume: 105.1±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) =  -2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    MP  (exp database):  162.5 deg C
    Subcooled liquid VP: 4.16E-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: -2.45 (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 :   7.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.45  (KowWin est)
  Log Kaw used:  -9.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0210
   Biowin2 (Non-Linear Model)     :   0.9278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4069  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9494
   Biowin6 (MITI Non-Linear Model):   0.8332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9652
 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):  5.55E-006 Pa (4.16E-008 mm Hg)
  Log Koa (Koawin est  ): 7.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  2.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.000224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6288 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (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: -2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+008  hours   (4.456E+006 days)
    Half-Life from Model Lake : 1.167E+009  hours   (4.861E+007 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       0.00744         6.32         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr




                    

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