ChemSpider 2D Image | (1R,2R,3R,5Z,7E)-2-Butoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol | C31H52O4

(1R,2R,3R,5Z,7E)-2-Butoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol

  • Molecular FormulaC31H52O4
  • Average mass488.742 Da
  • Monoisotopic mass488.386566 Da
  • ChemSpider ID7826552

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,3R,5Z,7E)-2-Butoxy-9,10-secocholesta-5,7,10-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1R,2R,3R,5Z,7E)-2-Butoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1R,2R,3R,5Z,7E)-2-Butoxy-9,10-sécocholesta-5,7,10-triène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-butoxy-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2R,3R,5Z)- [ACD/Index Name]
(5Z,7E)-(1R,2R,3R)-2-butoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
1α,25-dihydroxy-2β-butoxycholecalciferol
1α,25-dihydroxy-2β-butoxyvitamin D3 / 1α,25-dihydroxy-2β-butoxycholecalciferol

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

LMST03020509 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 614.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 325.4±31.5 °C
Index of Refraction: 1.537
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.73
ACD/LogD (pH 5.5): 6.96
ACD/BCF (pH 5.5): 114978.21
ACD/KOC (pH 5.5): 145870.22
ACD/LogD (pH 7.4): 6.96
ACD/BCF (pH 7.4): 114978.09
ACD/KOC (pH 7.4): 145870.06
Polar Surface Area: 70 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 462.9±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) =  9.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-016  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  9.59e-006
       log Kow used: 9.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03762 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 :   8.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.702E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.30  (KowWin est)
  Log Kaw used:  -6.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2255
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1703
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3665
 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):  1.69E-011 Pa (1.27E-013 mm Hg)
  Log Koa (Koawin est  ): 15.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+005 
       Octanol/air (Koa) model:  1.43E+003 
   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 = 336.5988 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.879 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    :  1.204E+005
      Log Koc:  5.081 

 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 = 1.654 (BCF = 45.12)
       log Kow used: 9.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.539E+005  hours   (6413 days)
    Half-Life from Model Lake : 1.679E+006  hours   (6.997E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00163         0.106        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement