ChemSpider 2D Image | K-DR | C27H44O3

K-DR

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID16736943
  • 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

(24R)-Hydroxycalcidiol
(3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-trien-3,24,25-triol
(3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-trien-3,24,25-triol [German] [ACD/IUPAC Name]
(3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol [ACD/IUPAC Name]
(3R,5Z,7E,24R)-9,10-Sécocholesta-5,7,10-triène-3,24,25-triol [French] [ACD/IUPAC Name]
2,3-Heptanediol, 2-methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-, (3R,6R)- [ACD/Index Name]
24(R),25-Dihydroxycholecalciferol
24(R),25-DIHYDROXYVITAMIN D3
K-DR
Osteo D [Trade name]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 571.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±6.0 kJ/mol
    Flash Point: 241.5±20.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 124.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.85
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8528.24
    ACD/KOC (pH 5.5): 22662.06
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8528.24
    ACD/KOC (pH 7.4): 22662.06
    Polar Surface Area: 61 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 44.1±5.0 dyne/cm
    Molar Volume: 391.9±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) =  7.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
        Subcooled liquid VP: 1.16E-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):  0.0007737
           log Kow used: 7.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.36957 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.07E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.582E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.60  (KowWin est)
      Log Kaw used:  -4.901  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.501
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4988
       Biowin2 (Non-Linear Model)     :   0.0160
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1741  (months      )
       Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1492
       Biowin6 (MITI Non-Linear Model):   0.0129
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3007
     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):  1.55E-009 Pa (1.16E-011 mm Hg)
      Log Koa (Koawin est  ): 12.501
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.94E+003 
           Octanol/air (Koa) model:  0.778 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.984 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 327.9315 E-12 cm3/molecule-sec
          Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    23.484 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    :  1.095E+005
          Log Koc:  5.039 
    
     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 = 3.982 (BCF = 9599)
           log Kow used: 7.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3895  hours   (162.3 days)
        Half-Life from Model Lake : 4.266E+004  hours   (1778 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.99  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.21  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       0.00109         0.106        1000       
       Water     1.44            1.44e+003    1000       
       Soil      29.9            2.88e+003    1000       
       Sediment  68.6            1.3e+004     0          
         Persistence Time: 4.65e+003 hr
    
    
    
    
                        

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