ChemSpider 2D Image | blumenol B | C13H22O3

blumenol B

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID10260640
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S)-4-Hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4S)-4-Hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(4S)-4-Hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-triméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-, (4S)- [ACD/Index Name]
36151-01-6 [RN]
7,8-Dihydroblumenol A
blumenol B
[36151-01-6] [RN]
157903-16-7 [RN]
MFCD17214846

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.0±6.0 kJ/mol
Flash Point: 185.1±24.4 °C
Index of Refraction: 1.494
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.44
ACD/KOC (pH 5.5): 160.25
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.44
ACD/KOC (pH 7.4): 160.25
Polar Surface Area: 58 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 216.5±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-007  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  798.5
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6521.9 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 :   2.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.819
      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)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.4328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7172
 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):  0.000541 Pa (4.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.00162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1197 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.237 (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 = 0.743 (BCF = 5.538)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.203E+006  hours   (1.335E+005 days)
    Half-Life from Model Lake : 3.494E+007  hours   (1.456E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0033          2.45         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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