ChemSpider 2D Image | doxercalciferol | C28H44O2

doxercalciferol

  • Molecular FormulaC28H44O2
  • Average mass412.648 Da
  • Monoisotopic mass412.334137 Da
  • ChemSpider ID4444554
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(1R,3S,5Z)-4-Methyliden-5-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethylhex-2-en-1-yl]octahydro-4H-inden-4-yliden}ethyliden]cyclohexan-1,3-diol [German]
(1R,3S,5Z)-4-methylidene-5-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethylhex-2-en-1-yl]octahydro-4H-inden-4-ylidene}ethylidene]cyclohexane-1,3-diol
(1R,3S,5Z)-4-méthylidène-5-[(2E)-2-{(1R,3aS,7aR)-7a-méthyl-1-[(1R,2E,4R)-1,4,5-triméthylhex-2-én-1-yl]octahydro-4H-indén-4-ylidène}éthylidène]cyclohexane-1,3-diol [French]
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,22E)-9,10-Sécoergosta-5,7,10,22-tétraène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
3DIZ9LF5Y9
54573-75-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4716774 [DBID]
C08211 [DBID]
D01009 [DBID]
LMST03010028 [DBID]
TSA 840 [DBID]
UN 2811 [DBID]
UN2811 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 224.0±24.7 °C
Index of Refraction: 1.541
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82166.14
ACD/KOC (pH 5.5): 114687.72
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82166.14
ACD/KOC (pH 7.4): 114687.72
Polar Surface Area: 40 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 404.9±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) =  9.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  2.867e-005
       log Kow used: 9.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068706 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 :   9.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.31  (KowWin est)
  Log Kaw used:  -3.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.0880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0506
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2515
 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):  1.8E-008 Pa (1.35E-010 mm Hg)
  Log Koa (Koawin est  ): 12.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  167 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.1987 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 338.7986 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.252 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.731 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    54.616249 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    61.616249 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    30.215 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    26.783 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.253E+005
      Log Koc:  5.098 

 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 = 1.646 (BCF = 44.3)
       log Kow used: 9.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.3  hours   (5.138 days)
    Half-Life from Model Lake :       1516  hours   (63.15 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       0.00464         0.305        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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