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Search term: valienone (Found by approved synonym)
ChemSpider 2D Image | valienone | C7H10O5

valienone

  • Molecular FormulaC7H10O5
  • Average mass174.151 Da
  • Monoisotopic mass174.052826 Da
  • ChemSpider ID9291675

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4R,5S,6R)-4,5,6-Trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4R,5S,6R)-4,5,6-Trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
(4R,5S,6R)-4,5,6-Trihydroxy-3-(hydroxyméthyl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4,5,6-trihydroxy-3-(hydroxymethyl)-, (4R,5S,6R)- [ACD/Index Name]
valienone
(4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
1448167-08-5 [RN]
334917-69-0 [RN]
gabosine I
  • Miscellaneous

    • Chemical Class:

      A member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4<stereo>R</stereo>,5<stereo> S</stereo>,6<stereo>R</stereo>-diastereomer). ChEBI CHEBI:111521
      A member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5; S,6R-diastereomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:111521
      A member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5S,6R-diastereomer). ChEBI CHEBI:111521

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

Density: 1.7±0.1 g/cm3
Boiling Point: 429.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±6.0 kJ/mol
Flash Point: 227.6±25.2 °C
Index of Refraction: 1.662
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.51
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.51
Polar Surface Area: 98 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 104.5±3.0 dyne/cm
Molar Volume: 103.8±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-007 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):  6.399e+005
       log Kow used: -1.21 (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:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.584E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3064
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4317  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0921  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0493
   Biowin6 (MITI Non-Linear Model):   0.9182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0461
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 6.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2261 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.874 (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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+006  hours   (1.126E+005 days)
    Half-Life from Model Lake : 2.947E+007  hours   (1.228E+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       0.0529          1.29         1000       
   Water     36.3            208          1000       
   Soil      63.6            416          1000       
   Sediment  0.0628          1.87e+003    0          
     Persistence Time: 343 hr

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