ChemSpider 2D Image | Manoalide | C25H36O5

Manoalide

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID4941932

  • 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

(5R)-5-Hydroxy-4-{(2R,6R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanon [German] [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-{(2R,6R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-{(2R,6R)-6-hydroxy-5-[(3E)-4-méthyl-6-(2,6,6-triméthyl-1-cyclohexén-1-yl)-3-hexén-1-yl]-3,6-dihydro-2H-pyran-2-yl}-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(2R,6R)-3,6-dihydro-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-2H-pyran-2-yl]-5-hydroxy-, (5R)- [ACD/Index Name]
75088-80-1 [RN]
E1DK0157K9
Manoalide [INN] [Wiki]
(2R)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
(2R)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
(5R)-4-[(2R,6R)-3,6-dihydro-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-hexen-1-yl]-2H-pyran-2-yl]-5-hydroxy-2(5H)-furanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 203.3±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1738.96
ACD/KOC (pH 5.5): 7260.88
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1731.35
ACD/KOC (pH 7.4): 7229.11
Polar Surface Area: 76 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 367.6±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-015  (Modified Grain method)
    Subcooled liquid VP: 6.45E-013 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):  0.01023
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -8.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.1488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5421
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1146
 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):  8.6E-011 Pa (6.45E-013 mm Hg)
  Log Koa (Koawin est  ): 14.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+004 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.7484 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.861 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   182.118744 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.061 Min
   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    :  173.3
      Log Koc:  2.239 

 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 = 4.145 (BCF = 1.396e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+007  hours   (7.544E+005 days)
    Half-Life from Model Lake : 1.975E+008  hours   (8.23E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00217         0.123        1000       
   Water     3.11            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  64.7            8.1e+003     0          
     Persistence Time: 2.7e+003 hr

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