ChemSpider 2D Image | salmahyrtisol A | C27H40O4

salmahyrtisol A

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID553040

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aS,6aR,6bS,8S,12S,12aS,13aR,13bS)-8-Hydroxy-4,4,6a,12a,13b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,12,12a,13,13a,13b-hexadecahydronaphtho[2',1':1,2]azuleno[5,6-b]furan-12-yl acetate [ACD/IUPAC Name]
(4aS,6aR,6bS,8S,12S,12aS,13aR,13bS)-8-Hydroxy-4,4,6a,12a,13b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,12,12a,13,13a,13b-hexadecahydronaphtho[2',1':1,2]azuleno[5,6-b]furan-12-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (4aS,6aR,6bS,8S,12S,12aS,13aR,13bS)-8-hydroxy-4,4,6a,12a,13b-pentaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,12,12a,13,13a,13b-hexadécahydronaphto[2',1':1,2]azuléno[5,6-b]furan-12-yle [French] [ACD/IUPAC Name]
Naphth[2',1':1,2]azuleno[5,6-b]furan-8,12-diol, 1,2,3,4,4a,5,6,6a,6b,7,8,12,12a,13,13a,13b-hexadecahydro-4,4,6a,12a,13b-pentamethyl-, 12-acetate, (4aS,6aR,6bS,8S,12S,12aS,13aR,13bS)- [ACD/Index Name]
salmahyrtisol A
(6aR,6bS,8S,12S,12aS,13aR,13bS)-8-hydroxy-4,4,6a,12a,13b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,12,12a,13,13a,13b-hexadecahydronaphtho[2',1':1,2]azuleno[5,6-b]furan-12-yl rel-acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458031/
Naphth[2',1':1,2]azuleno[5,6-b]furan-8,12-diol, 1,2,3,4,4a,5,6,6a,6b,7,8,12,12a,13,13a,13b-hexadecahydro-4,4,6a,12a,13b-pentamethyl-, 12-acetate, (6aR,6bS,8S,12S,12aS,13aR,13bS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 227.6±22.9 °C
Index of Refraction: 1.555
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 97108.02
ACD/KOC (pH 5.5): 129257.55
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 97108.02
ACD/KOC (pH 7.4): 129257.55
Polar Surface Area: 60 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 376.8±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-011  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.01675
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.609E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -6.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1407
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7037  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3872
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5201
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 13.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  4.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.4277 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.947E+005
      Log Koc:  5.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.343 (BCF = 2.205e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+005  hours   (1.077E+004 days)
    Half-Life from Model Lake :  2.82E+006  hours   (1.175E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.00745         1.75         1000       
   Water     0.998           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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