ChemSpider 2D Image | elisapterosin A | C20H28O5

elisapterosin A

  • Molecular FormulaC20H28O5
  • Average mass348.433 Da
  • Monoisotopic mass348.193665 Da
  • ChemSpider ID10208295
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,2S,4S,5R,8S,9S,11S,14S,15S)-9,11-Dihydroxy-4,8,13,13,15-pentamethyl-12-oxapentacyclo[7.7.0.01,5.02,14.011,15]hexadecan-10,16-dion [German] [ACD/IUPAC Name]
(1S,2S,4S,5R,8S,9S,11S,14S,15S)-9,11-Dihydroxy-4,8,13,13,15-pentamethyl-12-oxapentacyclo[7.7.0.01,5.02,14.011,15]hexadecane-10,16-dione [ACD/IUPAC Name]
(1S,2S,4S,5R,8S,9S,11S,14S,15S)-9,11-Dihydroxy-4,8,13,13,15-pentaméthyl-12-oxapentacyclo[7.7.0.01,5.02,14.011,15]hexadécane-10,16-dione [French] [ACD/IUPAC Name]
1,9-Methano-10H-benzo[3a,4]pentaleno[1,2-c]furan-10,11-dione, dodecahydro-1,9-dihydroxy-2,5,7,7,9a-pentamethyl-, (1S,2S,4aR,5S,6aS,6bS,9S,9aS,10aS)- [ACD/Index Name]
elisapterosin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.9±6.0 kJ/mol
Flash Point: 177.2±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.21
ACD/KOC (pH 5.5): 606.54
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.99
ACD/KOC (pH 7.4): 604.12
Polar Surface Area: 84 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 263.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-009 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):  5.639
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.594E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -6.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6717
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3149  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5236  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3740
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4367
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 10.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  0.00299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3677 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 2.050 (BCF = 112.3)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.467E+005  hours   (6112 days)
    Half-Life from Model Lake : 1.601E+006  hours   (6.669E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0443          6.06         1000       
   Water     6.54            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.865           3.89e+004    0          
     Persistence Time: 4.87e+003 hr




                    

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