ChemSpider 2D Image | Miltipolone | C19H24O3

Miltipolone

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID10234318

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,9S,11S)-5-Hydroxy-6,12,12-trimethyl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2,5,7-trien-4-on [German] [ACD/IUPAC Name]
(1R,9S,11S)-5-Hydroxy-6,12,12-trimethyl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2,5,7-trien-4-one [ACD/IUPAC Name]
(1R,9S,11S)-5-Hydroxy-6,12,12-triméthyl-17-oxatétracyclo[7.6.2.01,11.02,8]heptadéca-2,5,7-trién-4-one [French] [ACD/IUPAC Name]
6,11b-(Epoxymethano)-11bH-cyclohepta[a]naphthalen-10(1H)-one, 2,3,4,4a,5,6-hexahydro-9-hydroxy-4,4,8-trimethyl-, (4aS,6S,11bR)- [ACD/Index Name]
Miltipolone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 189.3±23.6 °C
Index of Refraction: 1.593
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 841.77
ACD/KOC (pH 5.5): 4317.81
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 750.31
ACD/KOC (pH 7.4): 3848.65
Polar Surface Area: 47 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 248.1±5.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-008 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):  27.21
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -4.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0549
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2399  (months      )
   Biowin4 (Primary Survey Model) :   3.2049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3712
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2557
 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):  4.89E-006 Pa (3.67E-008 mm Hg)
  Log Koa (Koawin est  ): 7.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.613 
       Octanol/air (Koa) model:  1.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.5115 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.5
      Log Koc:  2.095 

 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 = 1.691 (BCF = 49.12)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2526  hours   (105.3 days)
    Half-Life from Model Lake :  2.77E+004  hours   (1154 days)

 Removal In Wastewater Treatment:
    Total removal:               6.76  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.037           1.28         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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