ChemSpider 2D Image | (1S)-1,23,25-trihydroxy-24-oxocalciol | C27H42O5

(1S)-1,23,25-trihydroxy-24-oxocalciol

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID8654163

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S)-1,23,25-trihydroxy-24-oxocalciol
(1S,3R,5Z,7E)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-on [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one [ACD/IUPAC Name]
(1S,3R,5Z,7E)-1,3,23,25-Tétrahydroxy-9,10-sécocholesta-5,7,10-trién-24-one [French] [ACD/IUPAC Name]
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-2,4-dihydroxy-2-methyl-3-heptanone
3-Heptanone, 6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-2,4-dihydroxy-2-methyl-, (6R)- [ACD/Index Name]
87147-48-6 [RN]
9,10-Secocholesta-5,7,10(19)-trien-24-one, 1,3,23,25-tetrahydroxy-, (1α,3β,5Z,7E)-
1,23,25-Tov
1,23,25-Trihydroxy-24-oxocholecalciferol
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 343.6±28.0 °C
Index of Refraction: 1.565
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 902.52
ACD/KOC (pH 5.5): 4540.64
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 902.52
ACD/KOC (pH 7.4): 4540.60
Polar Surface Area: 98 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 386.6±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-016  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.01037
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7016 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 :   7.81E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.049E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -2.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6501
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2454  (months      )
   Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2821
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4264
 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):  1.67E-011 Pa (1.25E-013 mm Hg)
  Log Koa (Koawin est  ): 8.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+005 
       Octanol/air (Koa) model:  8.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.4832 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.724 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    :  1.692E+004
      Log Koc:  4.228 

 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 = 3.969 (BCF = 9314)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         18  hours
    Half-Life from Model Lake :      373.6  hours   (15.57 days)

 Removal In Wastewater Treatment:
    Total removal:              92.41  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.57  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00157         0.107        1000       
   Water     2.74            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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