ChemSpider 2D Image | (4S,5R)-5-[(14E)-14-Heptadecen-1-yl]-4,5-dihydroxy-2-cyclohexen-1-one | C23H40O3

(4S,5R)-5-[(14E)-14-Heptadecen-1-yl]-4,5-dihydroxy-2-cyclohexen-1-one

  • Molecular FormulaC23H40O3
  • Average mass364.562 Da
  • Monoisotopic mass364.297760 Da
  • ChemSpider ID9090745

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-5-[(14E)-14-Heptadecen-1-yl]-4,5-dihydroxy-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4S,5R)-5-[(14E)-14-Heptadecen-1-yl]-4,5-dihydroxy-2-cyclohexen-1-one [ACD/IUPAC Name]
(4S,5R)-5-[(14E)-14-Heptadécén-1-yl]-4,5-dihydroxy-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 5-[(14E)-14-heptadecen-1-yl]-4,5-dihydroxy-, (4S,5R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478947/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 265.6±25.2 °C
Index of Refraction: 1.507
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7272.46
ACD/KOC (pH 5.5): 20220.05
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7272.43
ACD/KOC (pH 7.4): 20219.96
Polar Surface Area: 58 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 367.4±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-012  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  0.01111
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0245 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 :   3.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.673E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -6.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6640
   Biowin2 (Non-Linear Model)     :   0.2005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7232
   Biowin6 (MITI Non-Linear Model):   0.6203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1654
 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):  4.36E-008 Pa (3.27E-010 mm Hg)
  Log Koa (Koawin est  ): 13.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.8 
       Octanol/air (Koa) model:  7.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.0630 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 165.6630 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.812 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1065
      Log Koc:  3.027 

 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 = 2.902 (BCF = 797.2)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.212E+005  hours   (1.338E+004 days)
    Half-Life from Model Lake : 3.505E+006  hours   (1.46E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.0138          0.885        1000       
   Water     2.46            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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