ChemSpider 2D Image | (1S,6S,9R,13R,14S,17R,19S)-14-Hydroxy-6,13,19-trimethyl-11-methylene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione | C25H42O5

(1S,6S,9R,13R,14S,17R,19S)-14-Hydroxy-6,13,19-trimethyl-11-methylene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID8246441

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(1S,6S,9R,13R,14S,17R,19S)-14-Hydroxy-6,13,19-trimethyl-11-methylen-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7,15-dion [German] [ACD/IUPAC Name]
(1S,6S,9R,13R,14S,17R,19S)-14-Hydroxy-6,13,19-trimethyl-11-methylene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione [ACD/IUPAC Name]
(1S,6S,9R,13R,14S,17R,19S)-14-Hydroxy-6,13,19-triméthyl-11-méthylène-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione [French] [ACD/IUPAC Name]
8,20-Dioxabicyclo[15.2.1]eicosane-7,15-dione, 14-hydroxy-6,13,19-trimethyl-11-methylene-9-propyl-, (1S,6S,9R,13R,14S,17R,19S)- [ACD/Index Name]
amphidinolide T
amphidinolide T1

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

Density: 1.0±0.1 g/cm3
Boiling Point: 578.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 187.1±23.6 °C
Index of Refraction: 1.498
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1897.50
ACD/KOC (pH 5.5): 7728.93
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1897.49
ACD/KOC (pH 7.4): 7728.90
Polar Surface Area: 73 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 403.6±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-014  (Modified Grain method)
    Subcooled liquid VP: 6.37E-012 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):  0.07841
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5387
   Biowin2 (Non-Linear Model)     :   0.1574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4367
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6058
 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):  8.49E-010 Pa (6.37E-012 mm Hg)
  Log Koa (Koawin est  ): 13.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E+003 
       Octanol/air (Koa) model:  3.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1606 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  686.3
      Log Koc:  2.837 

 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 = 3.773 (BCF = 5929)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+006  hours   (4.965E+004 days)
    Half-Life from Model Lake :   1.3E+007  hours   (5.417E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0333          1.75         1000       
   Water     4.97            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  55              8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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