ChemSpider 2D Image | (1S,3R,5E,7E)-9,10-Secocholesta-5,7,10-triene-1,3-diol | C27H44O2

(1S,3R,5E,7E)-9,10-Secocholesta-5,7,10-triene-1,3-diol

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID4446807

  • 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,5E,7E)-9,10-Secocholesta-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5E,7E)-9,10-Secocholesta-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5E,7E)-9,10-Sécocholesta-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5E)- [ACD/Index Name]
65445-14-9 [RN]
(1R,3S,E)-5-((E)-2-((1R,3aS,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)hexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
(1R,3S,E)-5-((E)-2-((3AS,7AR)-7A-METHYL-1-((R)-6-METHYLHEPTAN-2-YL)DIHYDRO-1H-INDEN-4(2H,5H,6H,7H,7AH)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANE-1,3-DIOL
(5E)-1α-hydroxyvitamin D_3 / (5E)-1α-hydroxycholecalciferol
(5E)-1α-Hydroxyvitamin D3/(5E)-1α-hydroxycholecalciferol
(5E,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST03020233 [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: 531.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 222.6±24.7 °C
Index of Refraction: 1.534
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 7.58
ACD/BCF (pH 5.5): 341337.16
ACD/KOC (pH 5.5): 317853.03
ACD/LogD (pH 7.4): 7.58
ACD/BCF (pH 7.4): 341337.16
ACD/KOC (pH 7.4): 317853.03
Polar Surface Area: 40 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 394.8±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) =  9.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    MP  (exp database):  136 deg C
    Subcooled liquid VP: 2.44E-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):  5.07e-005
       log Kow used: 9.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061959 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 :   8.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.11  (KowWin est)
  Log Kaw used:  -3.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.1026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1713
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7810
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 12.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  0.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.0331 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.799 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 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    :  7.576E+004
      Log Koc:  4.879 

 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 = 1.924 (BCF = 83.94)
       log Kow used: 9.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      141.6  hours   (5.898 days)
    Half-Life from Model Lake :       1712  hours   (71.34 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       0.00584         0.386        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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