ChemSpider 2D Image | Sesterstatin 6 | C25H38O5

Sesterstatin 6

  • Molecular FormulaC25H38O5
  • Average mass418.566 Da
  • Monoisotopic mass418.271912 Da
  • ChemSpider ID9699348
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-Trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-3(1H)-on [German] [ACD/IUPAC Name]
(1R,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-Trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-3(1H)-one [ACD/IUPAC Name]
(1R,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-Trihydroxy-5b,8,8,11a,13a-pentaméthyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadécahydrochryséno[1,2-c]furan-3(1H)-one [French] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-3(1H)-one, 4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-, (1R,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)- [ACD/Index Name]
Sesterstatin 6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 601.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 202.1±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 730.80
ACD/KOC (pH 5.5): 3903.97
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 730.21
ACD/KOC (pH 7.4): 3900.83
Polar Surface Area: 87 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 337.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-015  (Modified Grain method)
    Subcooled liquid VP: 2.89E-013 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):  1.534
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.170E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -8.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4629
   Biowin2 (Non-Linear Model)     :   0.0836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0458  (months      )
   Biowin4 (Primary Survey Model) :   3.2474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7793
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9319
 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):  3.85E-011 Pa (2.89E-013 mm Hg)
  Log Koa (Koawin est  ): 12.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+004 
       Octanol/air (Koa) model:  0.679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0552 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  4478
      Log Koc:  3.651 

 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 = 2.171 (BCF = 148.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.522E+007  hours   (1.051E+006 days)
    Half-Life from Model Lake : 2.751E+008  hours   (1.146E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0427          1.66         1000       
   Water     13.5            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement