ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-6-pentyl-9,10-secoestra-5,7-diene-1,3-diol | C31H54O3

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

  • Molecular FormulaC31H54O3
  • Average mass474.759 Da
  • Monoisotopic mass474.407288 Da
  • ChemSpider ID8203464

  • 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-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-6-pentyl-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]-6-pentyl-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R)-6-Hydroxy-6-méthyl-2-heptanyl]-6-pentyl-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[1-[(E)-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]methyl]hexylidene]-, (1R,3R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 242.8±26.1 °C
Index of Refraction: 1.556
Molar Refractivity: 145.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.48
ACD/LogD (pH 5.5): 8.08
ACD/BCF (pH 5.5): 818774.19
ACD/KOC (pH 5.5): 594582.81
ACD/LogD (pH 7.4): 8.08
ACD/BCF (pH 7.4): 818774.19
ACD/KOC (pH 7.4): 594582.81
Polar Surface Area: 61 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 451.6±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) =  9.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-015  (Modified Grain method)
    Subcooled liquid VP: 2.55E-013 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):  5.346e-006
       log Kow used: 9.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.71  (KowWin est)
  Log Kaw used:  -4.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5795
   Biowin2 (Non-Linear Model)     :   0.0431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2683
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1422
 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):  3.4E-011 Pa (2.55E-013 mm Hg)
  Log Koa (Koawin est  ): 13.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+004 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.4342 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.890 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    :  1.284E+006
      Log Koc:  6.109 

 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: 9.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      814.8  hours   (33.95 days)
    Half-Life from Model Lake :       9071  hours   (378 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       0.000412        0.0265       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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