ChemSpider 2D Image | (1S,3R,5Z,7E,9xi,20S)-20-(3-Methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol | C26H42O3

(1S,3R,5Z,7E,9ξ,20S)-20-(3-Methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID7826243

  • 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

(1S,3R,5Z,7E,9ξ,20S)-20-(3-Methylbutoxy)-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20S)-20-(3-Methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20S)-20-(3-Méthylbutoxy)-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
111687-67-3 [RN]
1-Hydroxy-22-oxavitamin D3
1α-hydroxy-22-oxavitamin D3 / 1α-hydroxy-22-oxacholecalciferol
1α-Hydroxy-22-oxavitamin D3/1α-hydroxy-22-oxacholecalciferol

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

LMST03020044 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 530.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.536
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8774.67
ACD/KOC (pH 5.5): 23128.89
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8774.67
ACD/KOC (pH 7.4): 23128.89
Polar Surface Area: 50 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 384.7±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-012  (Modified Grain method)
    Subcooled liquid VP: 2.37E-010 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):  0.001532
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40351 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 :   5.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -5.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1175
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0643
 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):  3.16E-008 Pa (2.37E-010 mm Hg)
  Log Koa (Koawin est  ): 13.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.9 
       Octanol/air (Koa) model:  2.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.7685 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.713 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    :  4122
      Log Koc:  3.615 

 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 = 4.318 (BCF = 2.081e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+004  hours   (877.3 days)
    Half-Life from Model Lake : 2.299E+005  hours   (9578 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00166         0.106        1000       
   Water     2.01            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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