ChemSpider 2D Image | Ro 23-7553 | C27H38O3

Ro 23-7553

  • Molecular FormulaC27H38O3
  • Average mass410.589 Da
  • Monoisotopic mass410.282104 Da
  • ChemSpider ID4942865

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10,16-tetraen-23-in-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10,16-tetraen-23-yne-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E)-9,10-Sécocholesta-5,7,10,16-tétraén-23-yne-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(3aS,7aS)-3,3a,5,6,7,7a-hexahydro-1-[(1R)-5-hydroxy-1,5-dimethyl-3-hexyn-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
118694-43-2 [RN]
Ro 23-7553
Ro-23-7553
(1R,3S)-5-[2-[(3aS,7aS)-1-((R)-5-Hydroxy-1,5-dimethyl-hex-3-ynyl)-7a-methyl-3,3a,5,6,7,7a-hexahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexane-1,3-diol
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(1R)-5-hydroxy-1,5-dimethylhex-3-ynyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(1R)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS073069 [DBID]
AIDS-073069 [DBID]
AIDS080067 [DBID]
AIDS-080067 [DBID]
LMST03020096 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 254.4±24.7 °C
Index of Refraction: 1.578
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3254.14
ACD/KOC (pH 5.5): 11370.93
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3254.13
ACD/KOC (pH 7.4): 11370.91
Polar Surface Area: 61 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 367.8±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-014  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.004074
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5017
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1875  (months      )
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1351
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9943
 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):  4.57E-010 Pa (3.43E-012 mm Hg)
  Log Koa (Koawin est  ): 12.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+003 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.3629 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.141 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.012997 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.669 Min
   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    :  1.081E+005
      Log Koc:  5.034 

 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 = 4.539 (BCF = 3.457e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.962E+004  hours   (2484 days)
    Half-Life from Model Lake : 6.506E+005  hours   (2.711E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00321         0.306        1000       
   Water     1.68            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

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