ChemSpider 2D Image | Salpichrolide J | C28H34O5

Salpichrolide J

  • Molecular FormulaC28H34O5
  • Average mass450.567 Da
  • Monoisotopic mass450.240631 Da
  • ChemSpider ID9201925

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4aR,5aS,6aR,12aS,12bR)-9-{(1S)-1-[(1S,4R,5R)-5-Hydroxy-4,5-dimethyl-2,7-dioxabicyclo[2.2.1]hept-1-yl]ethyl}-12b-methyl-6,6a,11,12,12a,12b-hexahydro-4H-chryseno[6,6a-b]oxiren-1(5aH)-on (non-preferred name) [German] [ACD/IUPAC Name]
(4aR,5aS,6aR,12aS,12bR)-9-{(1S)-1-[(1S,4R,5R)-5-Hydroxy-4,5-dimethyl-2,7-dioxabicyclo[2.2.1]hept-1-yl]ethyl}-12b-methyl-6,6a,11,12,12a,12b-hexahydro-4H-chryseno[6,6a-b]oxiren-1(5aH)-one (non-preferred name) [ACD/IUPAC Name]
(4aR,5aS,6aR,12aS,12bR)-9-{(1S)-1-[(1S,4R,5R)-5-Hydroxy-4,5-diméthyl-2,7-dioxabicyclo[2.2.1]hept-1-yl]éthyl}-12b-méthyl-6,6a,11,12,12a,12b-hexahydro-4H-chryséno[6,6a-b]oxirén-1(5aH)-one (non-preferred name) [French] [ACD/IUPAC Name]
Salpichrolide J

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 196.6±23.6 °C
Index of Refraction: 1.632
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.79
ACD/KOC (pH 5.5): 1943.46
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.79
ACD/KOC (pH 7.4): 1943.46
Polar Surface Area: 68 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 345.2±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-013  (Modified Grain method)
    Subcooled liquid VP: 3.39E-011 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):  0.0781
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2579
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8698  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1734  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0811
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5560
 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):  4.52E-009 Pa (3.39E-011 mm Hg)
  Log Koa (Koawin est  ): 20.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  664 
       Octanol/air (Koa) model:  2.35E+008 
   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 = 116.5698 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  215.6
      Log Koc:  2.334 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.118E-002  L/mol-sec
  Ka Half-Life at pH 7:      10.368  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.616 (BCF = 4131)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+014  hours   (4.979E+012 days)
    Half-Life from Model Lake : 1.304E+015  hours   (5.432E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       4.74e-007       2.02         1000       
   Water     1.77            4.32e+003    1000       
   Soil      68.3            8.64e+003    1000       
   Sediment  30              3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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