ChemSpider 2D Image | (3R,5Z,7E,22S)-9,10-Secoergosta-5,7,10-triene-3,22-diol | C28H46O2

(3R,5Z,7E,22S)-9,10-Secoergosta-5,7,10-triene-3,22-diol

  • Molecular FormulaC28H46O2
  • Average mass414.664 Da
  • Monoisotopic mass414.349792 Da
  • ChemSpider ID4947525

  • 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

(3R,5Z,7E,22S)-9,10-Secoergosta-5,7,10-trien-3,22-diol [German] [ACD/IUPAC Name]
(3R,5Z,7E,22S)-9,10-Secoergosta-5,7,10-triene-3,22-diol [ACD/IUPAC Name]
(3R,5Z,7E,22S)-9,10-Sécoergosta-5,7,10-triène-3,22-diol [French] [ACD/IUPAC Name]
1H-Indene-1-ethanol, α-[(2S)-2,3-dimethylbutyl]octahydro-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-β,7a-dimethyl-, (αS,βS,1R,3aS,4E,7aR)- [ACD/Index Name]
(22S)-22,23-Dihydro-22-hydroxyergocalciferol(22S)-9,10-secoergosta-5,7,10(19)-triene-3α,22-diol
22-Hydroxyvitamin D4
51504-03-1 [RN]
9,10-Secoergosta-5,7,10(19)-triene-3,22-diol, (3β,5Z,7E,22S)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 536.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 222.0±20.0 °C
Index of Refraction: 1.531
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 245369.23
ACD/KOC (pH 5.5): 250962.09
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 245369.23
ACD/KOC (pH 7.4): 250962.09
Polar Surface Area: 40 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 411.6±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) =  9.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-012  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  1.825e-005
       log Kow used: 9.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.52  (KowWin est)
  Log Kaw used:  -3.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.0857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0629
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4037
 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):  3.04E-008 Pa (2.28E-010 mm Hg)
  Log Koa (Koawin est  ): 12.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.7 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.7040 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.866 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    :  1.253E+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 = 1.352 (BCF = 22.48)
       log Kow used: 9.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      108.5  hours   (4.522 days)
    Half-Life from Model Lake :       1355  hours   (56.45 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       0.00165         0.107        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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