ChemSpider 2D Image | (2R,3R,5S)-1-(Benzyloxy)-2-hydroxy-8-(4-methoxyphenoxy)-3,5-dimethyl-4-octanone | C24H32O5

(2R,3R,5S)-1-(Benzyloxy)-2-hydroxy-8-(4-methoxyphenoxy)-3,5-dimethyl-4-octanone

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID9604375

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R,5S)-1-(Benzyloxy)-2-hydroxy-8-(4-methoxyphenoxy)-3,5-dimethyl-4-octanon [German] [ACD/IUPAC Name]
(2R,3R,5S)-1-(Benzyloxy)-2-hydroxy-8-(4-methoxyphenoxy)-3,5-dimethyl-4-octanone [ACD/IUPAC Name]
(2R,3R,5S)-1-(Benzyloxy)-2-hydroxy-8-(4-méthoxyphénoxy)-3,5-diméthyl-4-octanone [French] [ACD/IUPAC Name]
4-Octanone, 2-hydroxy-8-(4-methoxyphenoxy)-3,5-dimethyl-1-(phenylmethoxy)-, (2R,3R,5S)- [ACD/Index Name]
(2R,3R,5S)-2-hydroxy-8-(4-methoxyphenoxy)-3,5-dimethyl-1-phenylmethoxyoctan-4-one
(2r,3r,5s)-3,5-dimethyl-1-benzyloxy-2-hydroxy-8-(4-methoxyphenoxy)-4-octanone
276690-15-4 [RN]
301326-22-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 562.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 187.0±23.6 °C
    Index of Refraction: 1.534
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1239.23
    ACD/KOC (pH 5.5): 5697.42
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1239.23
    ACD/KOC (pH 7.4): 5697.42
    Polar Surface Area: 65 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 365.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.51E-010 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):  5.794
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-015  atm-m3/mole
   Group Method:   4.66E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.922E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7670
   Biowin2 (Non-Linear Model)     :   0.7011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2566
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6046
 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):  6.01E-008 Pa (4.51E-010 mm Hg)
  Log Koa (Koawin est  ): 16.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.9 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8418 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.2
      Log Koc:  2.754 

 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 = 1.562 (BCF = 36.49)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.514E+011  hours   (1.048E+010 days)
    Half-Life from Model Lake : 2.743E+012  hours   (1.143E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       8.64e-005       2.86         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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