ChemSpider 2D Image | (1S,13S,15S)-8,10,15-Trihydroxy-6,14,14-trimethyl-1,5-bis(3-methyl-2-buten-1-yl)tetracyclo[11.3.1.0~2,11~.0~4,9~]heptadeca-2,4,6,8,10-pentaene-12,17-dione | C30H36O5

(1S,13S,15S)-8,10,15-Trihydroxy-6,14,14-trimethyl-1,5-bis(3-methyl-2-buten-1-yl)tetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene-12,17-dione

  • Molecular FormulaC30H36O5
  • Average mass476.604 Da
  • Monoisotopic mass476.256287 Da
  • ChemSpider ID17342823

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,13S,15S)-8,10,15-Trihydroxy-6,14,14-trimethyl-1,5-bis(3-methyl-2-buten-1-yl)tetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-12,17-dion [German] [ACD/IUPAC Name]
(1S,13S,15S)-8,10,15-Trihydroxy-6,14,14-trimethyl-1,5-bis(3-methyl-2-buten-1-yl)tetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene-12,17-dione [ACD/IUPAC Name]
(1S,13S,15S)-8,10,15-Trihydroxy-6,14,14-triméthyl-1,5-bis(3-méthyl-2-butén-1-yl)tétracyclo[11.3.1.02,11.04,9]heptadéca-2,4,6,8,10-pentaène-12,17-dione [French] [ACD/IUPAC Name]
6,10-Methanocycloocta[b]naphthalene-11,13(6H)-dione, 7,8,9,10-tetrahydro-1,8,12-trihydroxy-3,9,9-trimethyl-4,6-bis(3-methyl-2-buten-1-yl)-, (6S,8S,10S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 349.2±28.0 °C
Index of Refraction: 1.617
Molar Refractivity: 138.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 8684.63
ACD/KOC (pH 5.5): 10449.23
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 212.61
ACD/KOC (pH 7.4): 255.81
Polar Surface Area: 95 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 397.2±3.0 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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-018  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.003933
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.734E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -15.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6661
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7997  (months      )
   Biowin4 (Primary Survey Model) :   2.8805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0656
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6460
 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):  4.67E-013 Pa (3.5E-015 mm Hg)
  Log Koa (Koawin est  ): 23.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+006 
       Octanol/air (Koa) model:  6.79E+010 
   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 = 395.9064 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.452 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.741E+005
      Log Koc:  5.241 

 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 = 3.133 (BCF = 1359)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.551E+014  hours   (1.479E+013 days)
    Half-Life from Model Lake : 3.873E+015  hours   (1.614E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00143         0.214        1000       
   Water     1.35            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 5.1e+003 hr

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