ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-(3-hydroxypropoxy)-9,10-secoestra-5,7-diene-1,3-diol | C29H50O5

(1R,3R,7E,17β)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-(3-hydroxypropoxy)-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC29H50O5
  • Average mass478.704 Da
  • Monoisotopic mass478.365814 Da
  • ChemSpider ID7826590

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,3R,7E,17β)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-(3-hydroxypropoxy)-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-(3-hydroxypropoxy)-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R)-6-Hydroxy-6-méthyl-2-heptanyl]-2-(3-hydroxypropoxy)-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-(3-hydroxypropoxy)-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]
(7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
(7E)-(1R,2S,3R)-2-(3-hydroxypropoxy)-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
1α,25-dihydroxy-2α-(3-hydroxypropoxy)-19-norvitamin D3 / 1α,25-dihydroxy-2α-(3-hydroxypropoxy)-19-norcholecalciferol
1α,25-dihydroxy-2β-(3-hydroxypropoxy)-19-norvitamin D3 / 1α,25-dihydroxy-2β-(3-hydroxypropoxy)-19-norcholecalciferol

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

LMST03020549 [DBID]
LMST03020550 [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: 645.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 344.0±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 137.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4101.97
ACD/KOC (pH 5.5): 13420.66
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4101.97
ACD/KOC (pH 7.4): 13420.66
Polar Surface Area: 90 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 432.8±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-017  (Modified Grain method)
    Subcooled liquid VP: 2.11E-014 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):  0.001167
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.638E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2806
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1883  (months      )
   Biowin4 (Primary Survey Model) :   3.2288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8094
 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):  2.81E-012 Pa (2.11E-014 mm Hg)
  Log Koa (Koawin est  ): 14.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+006 
       Octanol/air (Koa) model:  214 
   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 = 337.8233 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.796 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.133E+004
      Log Koc:  4.853 

 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 = 4.641 (BCF = 4.377e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.25E+006  hours   (2.188E+005 days)
    Half-Life from Model Lake : 5.727E+007  hours   (2.386E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.000281        0.0265       1000       
   Water     1.61            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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