ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2S)-6-Hydroxy-6-methyl-2-heptanyl]-2-methylene-9,10-secogona-5,7-diene-1,3-diol | C26H42O3

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

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID9513560
  • 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,3R,7E,17β)-17-[(2S)-6-Hydroxy-6-methyl-2-heptanyl]-2-methylen-9,10-secogona-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2S)-6-Hydroxy-6-methyl-2-heptanyl]-2-methylene-9,10-secogona-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2S)-6-Hydroxy-6-méthyl-2-heptanyl]-2-méthylène-9,10-sécogona-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-methylene-5-[(2E)-2-[(1R,3aR,7aR)-octahydro-1-[(1S)-5-hydroxy-1,5-dimethylhexyl]-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 572.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 245.6±24.7 °C
Index of Refraction: 1.550
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10089.19
ACD/KOC (pH 5.5): 25559.32
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10089.19
ACD/KOC (pH 7.4): 25559.32
Polar Surface Area: 61 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 376.0±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-011 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):  0.002307
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52089 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 :   2.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.1001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2281
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4962
 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):  1.77E-009 Pa (1.33E-011 mm Hg)
  Log Koa (Koawin est  ): 12.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+003 
       Octanol/air (Koa) model:  0.299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.4315 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.728 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1001.200012 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.648 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    :  6.993E+004
      Log Koc:  4.845 

 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 = 4.604 (BCF = 4.014e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4139  hours   (172.4 days)
    Half-Life from Model Lake : 4.532E+004  hours   (1888 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00042         0.0265       1000       
   Water     2.08            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.03e+003 hr




                    

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