ChemSpider 2D Image | 6-Hydroxyspiro[chroman-2,1'-cyclohexan]-4-one | C14H16O3

6-Hydroxyspiro[chroman-2,1'-cyclohexan]-4-one

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID2494733

More details:

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

135110-68-8 [RN]
6-Hydroxyspiro[chroman-2,1'-cyclohexan]-4-one
6-Hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-on [German] [ACD/IUPAC Name]
6-Hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one [ACD/IUPAC Name]
6-Hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one [French] [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-2,1'-cyclohexan]-4(3H)-one, 6-hydroxy- [ACD/Index Name]
6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-one
6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1-cyclohexan]-4-one
6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
6-hydroxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
More...

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

EU-0096554 [DBID]
MLS000095994 [DBID]
SMR000031542 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 437.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 169.9±22.2 °C
    Index of Refraction: 1.601
    Molar Refractivity: 63.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 297.24
    ACD/KOC (pH 5.5): 2050.42
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 294.89
    ACD/KOC (pH 7.4): 2034.24
    Polar Surface Area: 47 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 184.2±5.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  142.1
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1912.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-011  atm-m3/mole
   Group Method:   8.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.301E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7076
   Biowin2 (Non-Linear Model)     :   0.6662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6089
   Biowin6 (MITI Non-Linear Model):   0.6554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6377
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 12.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3679 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1216
      Log Koc:  3.085 

 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 = 1.073 (BCF = 11.84)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.076E+007  hours   (4.485E+005 days)
    Half-Life from Model Lake : 1.174E+008  hours   (4.893E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00066         9.05         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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