ChemSpider 2D Image | (1R,3S,5E)-5-{(2E)-2-[(1R,3aS,7aR)-1-{(2R)-1-[3-(2-Hydroxy-2-propanyl)phenyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol | C31H44O3

(1R,3S,5E)-5-{(2E)-2-[(1R,3aS,7aR)-1-{(2R)-1-[3-(2-Hydroxy-2-propanyl)phenyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC31H44O3
  • Average mass464.679 Da
  • Monoisotopic mass464.329041 Da
  • ChemSpider ID4948107

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,3S,5E)-5-{(2E)-2-[(1R,3aS,7aR)-1-{(2R)-1-[3-(2-Hydroxy-2-propanyl)phenyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5E)-5-{(2E)-2-[(1R,3aS,7aR)-1-{(2R)-1-[3-(2-Hydroxy-2-propanyl)phenyl]-2-propanyl}-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5E)-5-{(2E)-2-[(1R,3aS,7aR)-1-{(2R)-1-[3-(2-Hydroxy-2-propanyl)phényl]-2-propanyl}-7a-méthyloctahydro-4H-indén-4-ylidène]éthylidène}-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-2-[3-(1-hydroxy-1-methylethyl)phenyl]-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5E)- [ACD/Index Name]
133910-11-9 [RN]
22-(3-(Dimethylhydroxymethyl)phenyl)-23,24,25,26,27-pentanor-1-hydroxyvitamin D3
22-Dmhmp-5nor-1(OH)D3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 258.2±26.1 °C
Index of Refraction: 1.584
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29741.54
ACD/KOC (pH 5.5): 55413.81
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29741.54
ACD/KOC (pH 7.4): 55413.81
Polar Surface Area: 61 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 417.7±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) =  8.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-016  (Modified Grain method)
    Subcooled liquid VP: 8.1E-014 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):  8.29e-005
       log Kow used: 8.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.39  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9931  (months      )
   Biowin4 (Primary Survey Model) :   3.0608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0720
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5309
 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):  1.08E-011 Pa (8.1E-014 mm Hg)
  Log Koa (Koawin est  ): 14.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+005 
       Octanol/air (Koa) model:  126 
   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 = 283.0700 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.206 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 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    :  1.216E+006
      Log Koc:  6.085 

 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 = 2.911 (BCF = 815)
       log Kow used: 8.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+005  hours   (4495 days)
    Half-Life from Model Lake : 1.177E+006  hours   (4.904E+004 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       0.00383         0.382        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