ChemSpider 2D Image | (1S,3R,5Z,7E,22E)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol | C27H40O3

(1S,3R,5Z,7E,22E)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID4445336

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,22E)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraen-1,3,24-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-26,27-Cyclo-9,10-sécocholesta-5,7,10,22-tétraène-1,3,24-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
112828-00-9 [RN]

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

D01125 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 250.6±24.7 °C
Index of Refraction: 1.580
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3886.36
ACD/KOC (pH 5.5): 12911.87
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3886.36
ACD/KOC (pH 7.4): 12911.87
Polar Surface Area: 61 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 367.2±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-014  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.001675
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54996 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 :   1.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.288E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8434
   Biowin2 (Non-Linear Model)     :   0.2279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9147
 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):  3.56E-010 Pa (2.67E-012 mm Hg)
  Log Koa (Koawin est  ): 12.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+003 
       Octanol/air (Koa) model:  0.877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.8698 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 371.4698 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.164 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.731 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   236.583740 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   243.583740 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.975 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.775 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.527E+005
      Log Koc:  5.184 

 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 = 4.480 (BCF = 3.02e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9996  hours   (416.5 days)
    Half-Life from Model Lake : 1.092E+005  hours   (4551 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00157         0.0998       1000       
   Water     2.05            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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