ChemSpider 2D Image | 4,5-Dihydroblumenol | C13H22O3

4,5-Dihydroblumenol

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID10260677
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4S,5R)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexanon [German] [ACD/IUPAC Name]
(4S,5R)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexanone [ACD/IUPAC Name]
(4S,5R)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-butén-1-yl]-3,3,5-triméthylcyclohexanone [French] [ACD/IUPAC Name]
155418-97-6 [RN]
4,5-Dihydroblumenol
4,5-Dihydroblumenol A
Cyclohexanone, 4-hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethyl-, (4S,5R)- [ACD/Index Name]
[155418-97-6] [RN]
MFCD20274825

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 345.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±6.0 kJ/mol
    Flash Point: 177.1±24.4 °C
    Index of Refraction: 1.542
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.94
    ACD/KOC (pH 5.5): 109.17
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.94
    ACD/KOC (pH 7.4): 109.17
    Polar Surface Area: 58 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 207.1±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) =  1.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  342.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.11E-007  (Modified Grain method)
        Subcooled liquid VP: 4.15E-006 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):  1818
           log Kow used: 1.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  94489 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.37E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.001E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.46  (KowWin est)
      Log Kaw used:  -7.748  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.208
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4375
       Biowin2 (Non-Linear Model)     :   0.0480
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4123  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4682
       Biowin6 (MITI Non-Linear Model):   0.2702
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9233
     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):  0.000553 Pa (4.15E-006 mm Hg)
      Log Koa (Koawin est  ): 9.208
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00542 
           Octanol/air (Koa) model:  0.000396 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.164 
           Mackay model           :  0.303 
           Octanol/air (Koa) model:  0.0307 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  94.6132 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 102.2132 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.357 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.233 (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 = 0.421 (BCF = 2.638)
           log Kow used: 1.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.016E+006  hours   (8.398E+004 days)
        Half-Life from Model Lake : 2.199E+007  hours   (9.162E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       0.00594         2.57         1000       
       Water     33.9            900          1000       
       Soil      66              1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.15e+003 hr
    
    
    
    
                        

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