ChemSpider 2D Image | (3S,5Z,7R,8beta,14xi,22E)-9,10-Secoergosta-5,10,22-triene-3,7,8-triol | C28H46O3

(3S,5Z,7R,8β,14ξ,22E)-9,10-Secoergosta-5,10,22-triene-3,7,8-triol

  • Molecular FormulaC28H46O3
  • Average mass430.663 Da
  • Monoisotopic mass430.344696 Da
  • ChemSpider ID9986717

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3S,5Z,7R,8β,14ξ,22E)-9,10-Secoergosta-5,10,22-trien-3,7,8-triol [German] [ACD/IUPAC Name]
(3S,5Z,7R,8β,14ξ,22E)-9,10-Secoergosta-5,10,22-triene-3,7,8-triol [ACD/IUPAC Name]
(3S,5Z,7R,8β,14ξ,22E)-9,10-Sécoergosta-5,10,22-triène-3,7,8-triol [French] [ACD/IUPAC Name]
1H-Indene-4-methanol, octahydro-4-hydroxy-α-[(Z)-[(5S)-5-hydroxy-2-methylenecyclohexylidene]methyl]-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (αR,1R,4R,7aR)- [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: 548.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 226.9±21.9 °C
Index of Refraction: 1.544
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10966.76
ACD/KOC (pH 5.5): 27131.70
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10966.76
ACD/KOC (pH 7.4): 27131.70
Polar Surface Area: 61 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 409.4±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.0003589
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -4.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1431  (months      )
   Biowin4 (Primary Survey Model) :   3.1784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0862
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8375
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 12.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.0490 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 320.6490 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.600 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.017 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   113.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.604 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.937E+005
      Log Koc:  5.287 

 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 = 3.588 (BCF = 3871)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2868  hours   (119.5 days)
    Half-Life from Model Lake : 3.146E+004  hours   (1311 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00191         0.188        1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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