ChemSpider 2D Image | lancifodilactone H | C27H40O5

lancifodilactone H

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID9844182
  • defined stereocentres - 11 of 11 defined stereocentres


More details:



Featured data source



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

(5α,7β,9β,12β,16α)-7,12-Dihydroxy-4,4,14-trimethyl-16,24-epoxy-9,19-cyclocholan-3,24-dion [German] [ACD/IUPAC Name]
(5α,7β,9β,12β,16α)-7,12-Dihydroxy-4,4,14-trimethyl-16,24-epoxy-9,19-cyclocholane-3,24-dione [ACD/IUPAC Name]
(5α,7β,9β,12β,16α)-7,12-Dihydroxy-4,4,14-triméthyl-16,24-époxy-9,19-cyclocholane-3,24-dione [French] [ACD/IUPAC Name]
9,19-Cyclocholane-3,24-dione, 16,24-epoxy-7,12-dihydroxy-4,4,14-trimethyl-, (5α,7β,9β,12β,16α)- [ACD/Index Name]
lancifodilactone H

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

AIDS352874 [DBID]
AIDS-352874 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 614.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 203.7±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.59
ACD/KOC (pH 5.5): 535.81
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.59
ACD/KOC (pH 7.4): 535.81
Polar Surface Area: 84 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 358.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-015  (Modified Grain method)
    Subcooled liquid VP: 5.71E-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):  0.5076
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1147
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5937  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7582
   Biowin6 (MITI Non-Linear Model):   0.1252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8714
 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):  7.61E-011 Pa (5.71E-013 mm Hg)
  Log Koa (Koawin est  ): 14.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E+004 
       Octanol/air (Koa) model:  128 
   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 =  37.3109 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  839.2
      Log Koc:  2.924 

 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 = 2.457 (BCF = 286.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+009  hours   (8.719E+007 days)
    Half-Life from Model Lake : 2.283E+010  hours   (9.511E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.044           6.88         1000       
   Water     5.58            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  3.11            3.89e+004    0          
     Persistence Time: 5.32e+003 hr




                    

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