ChemSpider 2D Image | 3-Dehydroquinic acid | C7H10O6

3-Dehydroquinic acid

  • Molecular FormulaC7H10O6
  • Average mass190.151 Da
  • Monoisotopic mass190.047745 Da
  • ChemSpider ID388474

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4S)-1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid [ACD/IUPAC Name]
10534-44-8 [RN]
3-Dehydroquinic acid
5-Dehydroquinic acid
Acide (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-oxo-, (1R,3R,4S)- [ACD/Index Name]
(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID
1245945-30-5 [RN]
More...

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

C00944 [DBID]
CHEBI:17947 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 489.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.1±6.0 kJ/mol
Flash Point: 264.0±25.2 °C
Index of Refraction: 1.659
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.11
ACD/LogD (pH 5.5): -4.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 127.4±3.0 dyne/cm
Molar Volume: 104.6±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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: -1.44 (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 :   3.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -7.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8701
   Biowin2 (Non-Linear Model)     :   0.7332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2289  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0422  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8996
   Biowin6 (MITI Non-Linear Model):   0.8356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4011
 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):  7.21E-006 Pa (5.41E-008 mm Hg)
  Log Koa (Koawin est  ): 6.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  6.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  5.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8028 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (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: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+006  hours   (9.953E+004 days)
    Half-Life from Model Lake : 2.606E+007  hours   (1.086E+006 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       0.12            5.48         1000       
   Water     40.4            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 522 hr

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