ChemSpider 2D Image | (1r,3r,7e,17z)-17-(5-Hydroxy-1,5-Dimethylhexylidene)-2-Methylene-9,10-Secoestra-5,7-Diene-1,3-Diol | C27H42O3

(1r,3r,7e,17z)-17-(5-Hydroxy-1,5-Dimethylhexylidene)-2-Methylene-9,10-Secoestra-5,7-Diene-1,3-Diol

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID9793268
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1r,3r,7e,17z)-17-(5-Hydroxy-1,5-Dimethylhexylidene)-2-Methylene-9,10-Secoestra-5,7-Diene-1,3-Diol
(1R,3R,7E,17Z)-17-(6-Hydroxy-6-methyl-2-heptanyliden)-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17Z)-17-(6-Hydroxy-6-methyl-2-heptanylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17Z)-17-(6-Hydroxy-6-méthyl-2-heptanylidène)-2-méthylène-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-methylene-5-[(2E)-2-[(1Z,3aS,7aS)-octahydro-1-(5-hydroxy-1,5-dimethylhexylidene)-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]
VD4

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 246.3±24.7 °C
Index of Refraction: 1.559
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22014.85
ACD/KOC (pH 5.5): 44678.82
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22014.85
ACD/KOC (pH 7.4): 44678.82
Polar Surface Area: 61 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 383.7±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-014  (Modified Grain method)
    Subcooled liquid VP: 4.5E-012 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):  0.0007298
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48669 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 :   4.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -4.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4997
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1786  (months      )
   Biowin4 (Primary Survey Model) :   3.2015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2862
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8230
 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):  6E-010 Pa (4.5E-012 mm Hg)
  Log Koa (Koawin est  ): 12.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+003 
       Octanol/air (Koa) model:  0.581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 456.5782 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.867 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1049.259277 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.573 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    :  1.081E+005
      Log Koc:  5.034 

 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 = 3.921 (BCF = 8345)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2583  hours   (107.6 days)
    Half-Life from Model Lake : 2.834E+004  hours   (1181 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000259        0.025        1000       
   Water     1.44            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.65e+003 hr




                    

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