ChemSpider 2D Image | (3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoic acid | C23H34O4

(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoic acid

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID4947800
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]butansäure [German] [ACD/IUPAC Name]
(3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]butanoic acid [ACD/IUPAC Name]
1H-Indene-1-propanoic acid, 4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-β,7a-dimethyl-, (βR,1R,3aS,4E,7aR)- [ACD/Index Name]
Acide (3R)-3-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]butanoïque [French] [ACD/IUPAC Name]
1α,3β-Dihydroxy-24-nor-9,10-seco-5,7,10(19)-cholatrien-23-oic acid
1α-Hydroxy-23-carboxytetranorvitamin D
24-Nor-9,10-secochola-5,7,10(19)-trien-23-oic acid, 1,3-dihydroxy-, (1α,3β,5Z,7E)-
3-{4-[2-(3,5-Dihydroxy-2-methylene-cyclohexylidene)-ethylidene]-7a-methyl-octahydro-inden-1-yl}-butyric acid
calcitroic acid
カルシトロン酸 [Japanese]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 314.1±26.6 °C
Index of Refraction: 1.568
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 103.90
ACD/KOC (pH 5.5): 552.09
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 8.75
Polar Surface Area: 78 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 323.8±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.0855
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7755
   Biowin2 (Non-Linear Model)     :   0.2397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8439  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3212
 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):  3.29E-009 Pa (2.47E-011 mm Hg)
  Log Koa (Koawin est  ): 15.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  911 
       Octanol/air (Koa) model:  378 
   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 = 300.7798 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.604 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 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    :  394.9
      Log Koc:  2.597 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.454E+007  hours   (3.106E+006 days)
    Half-Life from Model Lake : 8.132E+008  hours   (3.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00549         0.108        1000       
   Water     7.78            360          1000       
   Soil      37.2            720          1000       
   Sediment  55.1            3.24e+003    0          
     Persistence Time: 936 hr




                    

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