ChemSpider 2D Image | (1R,5E,7E,17alpha)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-hydroxy-9,10-secoestra-5,7-dien-4-one | C27H42O2

(1R,5E,7E,17α)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-hydroxy-9,10-secoestra-5,7-dien-4-one

  • Molecular FormulaC27H42O2
  • Average mass398.621 Da
  • Monoisotopic mass398.318481 Da
  • ChemSpider ID4944117

  • 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

(1R,5E,7E,17α)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-hydroxy-9,10-secoestra-5,7-dien-4-on [German] [ACD/IUPAC Name]
(1R,5E,7E,17α)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-hydroxy-9,10-secoestra-5,7-dien-4-one [ACD/IUPAC Name]
(1R,5E,7E,17α)-17-[(2R,3E,5R)-5,6-Diméthyl-3-heptén-2-yl]-1-hydroxy-9,10-sécoestra-5,7-dién-4-one [French] [ACD/IUPAC Name]
Cyclohexanone, 4-hydroxy-2-[(2E)-2-[(1S,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (2E,4R)- [ACD/Index Name]
19-NK-VD2
19-Nor-10-ketovitamin D2
19-Nor-9,10-secoergosta-5,7,22-trien-4-one, 1-hydroxy-, (1α,5E,7E,22E)-
5(E)-19-Nor-10-ketoergocalciferol
85925-89-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 528.2±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.4±6.0 kJ/mol
Flash Point: 223.0±22.4 °C
Index of Refraction: 1.587
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53097.47
ACD/KOC (pH 5.5): 83905.32
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53097.47
ACD/KOC (pH 7.4): 83905.32
Polar Surface Area: 37 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 373.8±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) =  8.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-011  (Modified Grain method)
    Subcooled liquid VP: 9.62E-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):  0.0008764
       log Kow used: 8.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.27  (KowWin est)
  Log Kaw used:  -5.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5394
   Biowin2 (Non-Linear Model)     :   0.0239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2436  (months      )
   Biowin4 (Primary Survey Model) :   3.2264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7885
 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):  1.28E-007 Pa (9.62E-010 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.2709 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 332.8709 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.676 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.135 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   235.446243 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   242.446243 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     7.009 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.807 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.416E+005
      Log Koc:  5.151 

 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 = 3.071 (BCF = 1179)
       log Kow used: 8.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+004  hours   (848.6 days)
    Half-Life from Model Lake : 2.224E+005  hours   (9265 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00104         0.102        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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