ChemSpider 2D Image | kadlongilactone B | C30H36O6

kadlongilactone B

  • Molecular FormulaC30H36O6
  • Average mass492.603 Da
  • Monoisotopic mass492.251190 Da
  • ChemSpider ID9809351

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-Hydroxy-2,5,7a,10,10-pentamethyl-4a,5,7,7a,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]chromen-3,6, 12-trion [German] [ACD/IUPAC Name]
(4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-Hydroxy-2,5,7a,10,10-pentamethyl-4a,5,7,7a,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-3,6 ,12-trione [ACD/IUPAC Name]
(4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-Hydroxy-2,5,7a,10,10-pentaméthyl-4a,5,7,7a,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]chromène-3,6 ,12-trione [French] [ACD/IUPAC Name]
3H-Pyrano[2'',3'':6',7']naphth[2',1':1,2]azuleno[6,5-c]oxepin-3,6,12-trione, 4a,5,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-15a-hydroxy-2,5,7a,10,10-pentamethyl-, (4aR,5S,7aR,7bS,9aR,15aS,16a R,17aS)- [ACD/Index Name]
kadlongilactone B
(4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-hydroxy-2,5,7a,10,10-pentamethyl-4a,5,7,7a,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-3,6
(4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-hydroxy-2,5,7a,10,10-pentamethyl-4a,5,7,7a,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-3,6,12-trione
,12-trione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 742.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.6±6.0 kJ/mol
Flash Point: 246.6±26.4 °C
Index of Refraction: 1.608
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.31
ACD/KOC (pH 5.5): 2773.65
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.31
ACD/KOC (pH 7.4): 2773.65
Polar Surface Area: 90 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 383.9±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):  650.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-018  (Modified Grain method)
    Subcooled liquid VP: 3.71E-015 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):  0.8112
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.155E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -12.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3164
   Biowin2 (Non-Linear Model)     :   0.1900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4548
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2701
 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):  4.95E-013 Pa (3.71E-015 mm Hg)
  Log Koa (Koawin est  ): 16.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+006 
       Octanol/air (Koa) model:  1.03E+004 
   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 = 226.4593 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.718121 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.179 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    :  1.554E+004
      Log Koc:  4.191 

 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 = 2.459 (BCF = 287.4)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+011  hours   (7.397E+009 days)
    Half-Life from Model Lake : 1.937E+012  hours   (8.069E+010 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       0.00336         0.324        1000       
   Water     6.37            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  3.55            3.89e+004    0          
     Persistence Time: 4.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement