ChemSpider 2D Image | kadlongilactone A | C30H38O6

kadlongilactone A

  • Molecular FormulaC30H38O6
  • Average mass494.619 Da
  • Monoisotopic mass494.266846 Da
  • ChemSpider ID9823652

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
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(4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-6,15a-Dihydroxy-2,5,7a,10,10-pentamethyl-5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chrome n-3,12(4aH)-dion [German] [ACD/IUPAC Name]
(4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-6,15a-Dihydroxy-2,5,7a,10,10-pentamethyl-5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chrome ne-3,12(4aH)-dione [ACD/IUPAC Name]
(4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-6,15a-Dihydroxy-2,5,7a,10,10-pentaméthyl-5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tétradécahydro-3H-oxépino[4'',3'':4',5']cyclohepta[1',2':1,2]indéno[4,5-g]chromè ne-3,12(4aH)-dione [French] [ACD/IUPAC Name]
(4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-6,15a-dihydroxy-2,5,7a,10,10-pentamethyl-5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chromene-3,12(4aH)-dione
3H-Pyrano[2'',3'':6',7']naphth[2',1':1,2]azuleno[6,5-c]oxepin-3,12(4aH)-dione, 5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-6,15a-dihydroxy-2,5,7a,10,10-pentamethyl-, (4aR,5S,6R,7aR,7bS,9aR, 15aS,16aR,17aS)- [ACD/Index Name]
3H-pyrano[2'',3'':6',7']naphth[2',1':1,2]azuleno[6,5-c]oxepin-3,12(4aH)-dione, 5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-6,15a-dihydroxy-2,5,7a,10,10-pentamethyl-, (4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-
kadlongilactone A
(4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-6,15a-dihydroxy-2,5,7a,10,10-pentamethyl-5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chrome
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL404848/
ne-3,12(4aH)-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 737.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.8±6.0 kJ/mol
Flash Point: 244.1±26.4 °C
Index of Refraction: 1.614
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.63
ACD/KOC (pH 5.5): 2713.48
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.63
ACD/KOC (pH 7.4): 2713.48
Polar Surface Area: 93 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 385.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-019  (Modified Grain method)
    Subcooled liquid VP: 5.93E-016 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):  0.2821
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.5230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9101  (months      )
   Biowin4 (Primary Survey Model) :   3.2612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5046
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7060
 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):  7.91E-014 Pa (5.93E-016 mm Hg)
  Log Koa (Koawin est  ): 14.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+007 
       Octanol/air (Koa) model:  49.1 
   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 = 246.5024 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   132.658752 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.440 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    :  8315
      Log Koc:  3.920 

 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 = 2.401 (BCF = 251.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.94E+008  hours   (4.142E+007 days)
    Half-Life from Model Lake : 1.084E+010  hours   (4.518E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00491         0.173        1000       
   Water     13.4            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  4.31            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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