ChemSpider 2D Image | Dihydrotachysterol3 | C27H46O

Dihydrotachysterol3

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID7826396

  • 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

(3S,5E,7E,10S)-9,10-Secocholesta-5,7-dien-3-ol [ACD/IUPAC Name]
(3S,5E,7E,10S)-9,10-Secocholesta-5,7-dien-3-ol [German] [ACD/IUPAC Name]
(3S,5E,7E,10S)-9,10-Sécocholesta-5,7-dién-3-ol [French] [ACD/IUPAC Name]
22481-38-5 [RN]
Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methyl-, (1S,3E,4S)- [ACD/Index Name]
DIHYDROTACHYSTEROL 3
Dihydrotachysterol3
(5E,7E)-(3S,10S)-9,10-seco-5,7-cholestatrien-3-ol
dihydrotachysterol_3 / (5E)-(10S)-10,19-dihydrovitamin D3 / (5E)-(10S)-10,19-dihydrocholecalciferol

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

6SX9EHV767 [DBID]
LMST03020307 [DBID]
UNII:6SX9EHV767 [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: 491.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 213.6±15.1 °C
Index of Refraction: 1.563
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.03
ACD/LogD (pH 5.5): 8.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1283420.25
ACD/LogD (pH 7.4): 8.70
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1283420.25
Polar Surface Area: 20 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 386.8±3.0 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) =  10.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-010  (Modified Grain method)
    Subcooled liquid VP: 9.26E-009 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):  2.133e-005
       log Kow used: 10.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023271 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.917E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.25  (KowWin est)
  Log Kaw used:  -1.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5383
   Biowin2 (Non-Linear Model)     :   0.0436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9663
 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):  1.23E-006 Pa (9.26E-009 mm Hg)
  Log Koa (Koawin est  ): 12.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.1430 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.917 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+006
      Log Koc:  6.180 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000321 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.593  hours
    Half-Life from Model Lake :      225.9  hours   (9.412 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.000413        0.0267       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

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