PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | (1R,3S,5Z)-5-{(2E)-2-[(1Z,3aS,7aS)-1-(7-Ethyl-7-hydroxy-3-nonyn-2-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol | C30H44O3

(1R,3S,5Z)-5-{(2E)-2-[(1Z,3aS,7aS)-1-(7-Ethyl-7-hydroxy-3-nonyn-2-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID7826490
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,3S,5Z)-5-{(2E)-2-[(1Z,3aS,7aS)-1-(7-Ethyl-7-hydroxy-3-nonin-2-yliden)-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1Z,3aS,7aS)-1-(7-Ethyl-7-hydroxy-3-nonyn-2-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1Z,3aS,7aS)-1-(7-Éthyl-7-hydroxy-3-nonyn-2-ylidène)-7a-méthyloctahydro-4H-indén-4-ylidène]éthylidène}-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1Z,3aS,7aS)-1-(6-ethyl-6-hydroxy-1-methyl-2-octyn-1-ylidene)octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(17Z)-1α,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homovitamin D3 / (17Z)-1α,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homocholecalciferol
(5Z,7E,17Z)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),17(20)-cholestatetraen-22-yne-1,3,25-triol

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

LMST03020445 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 630.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.8±6.0 kJ/mol
Flash Point: 264.0±26.1 °C
Index of Refraction: 1.567
Molar Refractivity: 135.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35354.08
ACD/KOC (pH 5.5): 62712.86
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35354.08
ACD/KOC (pH 7.4): 62712.86
Polar Surface Area: 61 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 415.3±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) =  8.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-016  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  9.487e-005
       log Kow used: 8.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041928 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 :   6.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.602E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.41  (KowWin est)
  Log Kaw used:  -5.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4816
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0945  (months      )
   Biowin4 (Primary Survey Model) :   3.1466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7970
 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):  2.17E-011 Pa (1.63E-013 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+005 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 443.6647 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.358 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    :  7.87E+005
      Log Koc:  5.896 

 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 = 2.883 (BCF = 764)
       log Kow used: 8.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+004  hours   (777.1 days)
    Half-Life from Model Lake : 2.036E+005  hours   (8485 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00288         0.285        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement