ChemSpider 2D Image | neomarinone | C26H32O5

neomarinone

  • Molecular FormulaC26H32O5
  • Average mass424.529 Da
  • Monoisotopic mass424.224976 Da
  • ChemSpider ID10190115

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2R,3S)-4,7-Dihydroxy-2,3,8-trimethyl-3-{2-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]ethyl}-2,3-dihydronaphtho[1,2-b]furan-6,9-dion [German] [ACD/IUPAC Name]
(2R,3S)-4,7-Dihydroxy-2,3,8-trimethyl-3-{2-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]ethyl}-2,3-dihydronaphtho[1,2-b]furan-6,9-dione [ACD/IUPAC Name]
(2R,3S)-4,7-Dihydroxy-2,3,8-triméthyl-3-{2-[(1S,6R)-1,2,6-triméthyl-2-cyclohexén-1-yl]éthyl}-2,3-dihydronaphto[1,2-b]furane-6,9-dione [French] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-6,9-dione, 2,3-dihydro-4,7-dihydroxy-2,3,8-trimethyl-3-[2-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]ethyl]-, (2R,3S)- [ACD/Index Name]
neomarinone
neo-Marinone
(+)-neomarinone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 202.9±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 1773.31
ACD/KOC (pH 5.5): 3237.83
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 17.18
ACD/KOC (pH 7.4): 31.38
Polar Surface Area: 84 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 362.2±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-015  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.007048
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036018 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5977
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9500  (months      )
   Biowin4 (Primary Survey Model) :   3.1302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4205
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9802
 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):  8.2E-011 Pa (6.15E-013 mm Hg)
  Log Koa (Koawin est  ): 18.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+004 
       Octanol/air (Koa) model:  3.63E+005 
   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 = 288.6608 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.679 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  4348
      Log Koc:  3.638 

 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 = 3.380 (BCF = 2400)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.8E+009  hours   (2.417E+008 days)
    Half-Life from Model Lake : 6.327E+010  hours   (2.636E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00694         0.697        1000       
   Water     1.53            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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