ChemSpider 2D Image | lancilactone C | C30H40O4

lancilactone C

  • Molecular FormulaC30H40O4
  • Average mass464.636 Da
  • Monoisotopic mass464.292664 Da
  • ChemSpider ID398000
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3-[(3R,3aR,10bR)-8-Isopropyliden-3a,10b-dimethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,3a,4,5,8,10b-octahydrocyclohepta[e]inden-7-yl]propansäure [German] [ACD/IUPAC Name]
3-[(3R,3aR,10bR)-8-Isopropylidene-3a,10b-dimethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,3a,4,5,8,10b-octahydrocyclohepta[e]inden-7-yl]propanoic acid [ACD/IUPAC Name]
Acide 3-[(3R,3aR,10bR)-8-isopropylidène-3a,10b-diméthyl-3-{(1S)-1-[(2S)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-1,2,3,3a,4,5,8,10b-octahydrocyclohepta[e]indén-7-yl]propanoïque [French] [ACD/IUPAC Name]
Cyclohept(e)indene-7-propanoic acid, 3-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,2,3,3a,4,5,8,10b-octahydro-3a,10b-dimethyl-8-(1-methylethylidene)-, (3R,3aR,10bR)-
Cyclohept[e]indene-7-propanoic acid, 3-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,3a,4,5,8,10b-octahydro-3a,10b-dimethyl-8-(1-methylethylidene)-, (3R,3aR,10bR)- [ACD/Index Name]
lancilactone C
218915-17-4 [RN]
3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-8-(propan-2-ylidene)-1,2,3,3a,4,5,8,10b-octahydrocyclohepta[e]inden-7-yl]propanoic acid
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66544

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

AIDS000962 [DBID]
AIDS-000962 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 650.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 210.6±23.1 °C
Index of Refraction: 1.570
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 22411.95
ACD/KOC (pH 5.5): 25794.96
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 355.13
ACD/KOC (pH 7.4): 408.73
Polar Surface Area: 64 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 409.5±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) =  9.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  5.875e-005
       log Kow used: 9.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042731 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.02  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4053
   Biowin2 (Non-Linear Model)     :   0.0900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1888
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8803
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  241 
   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 = 412.1918 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.683 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   235.104996 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.019 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    :  1.141E+006
      Log Koc:  6.057 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.836E+004  hours   (2015 days)
    Half-Life from Model Lake : 5.277E+005  hours   (2.199E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00152         0.0985       1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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