ChemSpider 2D Image | Strongylophorin 25 | C26H38O4

Strongylophorin 25

  • Molecular FormulaC26H38O4
  • Average mass414.578 Da
  • Monoisotopic mass414.277008 Da
  • ChemSpider ID9352567

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,4aS,4bS,6aS,12aS,12bR,14aS)-1,4a-Bis(hydroxymethyl)-1,6a,12b-trimethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthen-10-ol [ACD/IUPAC Name]
(1S,4aS,4bS,6aS,12aS,12bR,14aS)-1,4a-Bis(hydroxymethyl)-1,6a,12b-trimethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthen-10-ol [German] [ACD/IUPAC Name]
(1S,4aS,4bS,6aS,12aS,12bR,14aS)-1,4a-Bis(hydroxyméthyl)-1,6a,12b-triméthyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tétradécahydro-1H-naphto[2,1-a]xanthén-10-ol [French] [ACD/IUPAC Name]
4aH-Naphtho[2,1-a]xanthene-1,4a-dimethanol, 1,2,3,4,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-hydroxy-1,6a,12b-trimethyl-, (1S,4aS,4bS,6aS,12aS,12bR,14aS)- [ACD/Index Name]
Strongylophorin 25
strongylophorine 17
strongylophorine-25

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.1±27.3 °C
Index of Refraction: 1.564
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6999.72
ACD/KOC (pH 5.5): 19674.27
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6993.44
ACD/KOC (pH 7.4): 19656.61
Polar Surface Area: 70 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 361.5±3.0 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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-014  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  0.2866
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-013  atm-m3/mole
   Group Method:   2.23E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.928E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -10.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4343
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5754
   Biowin6 (MITI Non-Linear Model):   0.1670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2931
 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):  7.29E-010 Pa (5.47E-012 mm Hg)
  Log Koa (Koawin est  ): 16.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+003 
       Octanol/air (Koa) model:  3.86E+003 
   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 = 112.0472 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.128E+004
      Log Koc:  4.495 

 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 = 2.724 (BCF = 529.3)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.934E+009  hours   (1.639E+008 days)
    Half-Life from Model Lake : 4.292E+010  hours   (1.788E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.0126          2.29         1000       
   Water     3.21            4.32e+003    1000       
   Soil      67.7            8.64e+003    1000       
   Sediment  29.1            3.89e+004    0          
     Persistence Time: 7.05e+003 hr

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