ChemSpider 2D Image | Momilactone B | C20H26O4

Momilactone B

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID9755519

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2R,5R,9R,12R,13S,18R)-13-Hydroxy-5,12-dimethyl-5-vinyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-on [German] [ACD/IUPAC Name]
(1S,2R,5R,9R,12R,13S,18R)-13-Hydroxy-5,12-dimethyl-5-vinyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one [ACD/IUPAC Name]
(1S,2R,5R,9R,12R,13S,18R)-13-Hydroxy-5,12-diméthyl-5-vinyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadéc-7-én-11-one [French] [ACD/IUPAC Name]
4H-3,10b-Ethano-1H,3H-benzo[h]furo[4,3,2-de]-2-benzopyran-4-one, 8-ethenyl-3a,5a,7,8,9,10,10a,10c-octahydro-3-hydroxy-3a,8-dimethyl-, (3S,3aR,5aR,8R,10aR,10bS,10cR)- [ACD/Index Name]
Momilactone B [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 180.1±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.50
ACD/KOC (pH 5.5): 1400.49
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.50
ACD/KOC (pH 7.4): 1400.48
Polar Surface Area: 56 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 262.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  30.26
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.193E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3187
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7520  (months      )
   Biowin4 (Primary Survey Model) :   2.9765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5261
   Biowin6 (MITI Non-Linear Model):   0.1307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6412
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 12.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.7802 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.9
      Log Koc:  2.529 

 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 = 1.950 (BCF = 89.05)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.418E+007  hours   (3.924E+006 days)
    Half-Life from Model Lake : 1.027E+009  hours   (4.281E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00265         0.475        1000       
   Water     10.3            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.763           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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