ChemSpider 2D Image | (4bS,7S,8aS)-7-[(1R)-1-Hydroxy-2-propyn-1-yl]-7-methyl-4b,5,6,7,8,8a,9,10-octahydro-2-phenanthrenol | C18H22O2

(4bS,7S,8aS)-7-[(1R)-1-Hydroxy-2-propyn-1-yl]-7-methyl-4b,5,6,7,8,8a,9,10-octahydro-2-phenanthrenol

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID114048

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4bS,7S,8aS)-7-[(1R)-1-Hydroxy-2-propin-1-yl]-7-methyl-4b,5,6,7,8,8a,9,10-octahydro-2-phenanthrenol [German] [ACD/IUPAC Name]
(4bS,7S,8aS)-7-[(1R)-1-Hydroxy-2-propyn-1-yl]-7-methyl-4b,5,6,7,8,8a,9,10-octahydro-2-phenanthrenol [ACD/IUPAC Name]
(4bS,7S,8aS)-7-[(1R)-1-Hydroxy-2-propyn-1-yl]-7-méthyl-4b,5,6,7,8,8a,9,10-octahydro-2-phénanthrénol [French] [ACD/IUPAC Name]
2-Phenanthrenemethanol, α-ethynyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-, (αR,2S,4aS,10aS)- [ACD/Index Name]
(4BS,7S,8AS)-7-[(1R)-1-HYDROXYPROP-2-YN-1-YL]-7-METHYL-4B,5,6,7,8,8A,9,10-OCTAHYDROPHENANTHREN-2-OL
(4BS,7S,8AS)-7-[(1R)-1-HYDROXYPROP-2-YN-1-YL]-7-METHYL-5,6,8,8A,9,10-HEXAHYDRO-4BH-PHENANTHREN-2-OL
(4Bs,7S,8aS)-7-[(1R)-1-hydroxyprop-2-ynyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
104849-39-0 [RN]
14,15-secoestra-1,3,5(10)-trien-15-yne-3,17-diol
14,15-Setyd

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 205.2±21.9 °C
Index of Refraction: 1.579
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 798.76
ACD/KOC (pH 5.5): 4160.52
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.83
ACD/KOC (pH 7.4): 4155.70
Polar Surface Area: 40 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 238.5±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-007 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):  79.12
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.699 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.845E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.6518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2011
   Biowin6 (MITI Non-Linear Model):   0.1040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4601
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 13.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  6.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8003 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+004
      Log Koc:  4.172 

 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 = 1.762 (BCF = 57.79)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.438E+007  hours   (3.933E+006 days)
    Half-Life from Model Lake :  1.03E+009  hours   (4.29E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000333        1.99         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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