ChemSpider 2D Image | anordiol | C22H30O2

anordiol

  • Molecular FormulaC22H30O2
  • Average mass326.472 Da
  • Monoisotopic mass326.224579 Da
  • ChemSpider ID144454
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethinyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalin-1,7-diol [German] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diéthynyl-8a,10a-diméthylhexadécahydrodicyclopenta[a,f]naphtalène-1,7-diol [French] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diol [ACD/IUPAC Name]
anordiol
Dicyclopenta[a,f]naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-8a,10a-dimethyl-, (1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)- [ACD/Index Name]
1045-29-0 [RN]
114066-51-2 [RN]
AF 45 (pharmaceutical)
A-Nor-5-α,17-α-pregn-20-yne-2-β,17-diol, 2-ethynyl-
A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, (2-β,5-α,17-α)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-45 [DBID]
H 241 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±6.0 kJ/mol
Flash Point: 188.7±23.3 °C
Index of Refraction: 1.580
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 882.32
ACD/KOC (pH 5.5): 4467.66
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 882.32
ACD/KOC (pH 7.4): 4467.64
Polar Surface Area: 40 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 283.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 4.28E-008 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):  4.518
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1436
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6292  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2197
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4623
 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):  5.71E-006 Pa (4.28E-008 mm Hg)
  Log Koa (Koawin est  ): 9.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.0019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3940 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3523
      Log Koc:  3.547 

 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 = 2.256 (BCF = 180.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.831E+004  hours   (2013 days)
    Half-Life from Model Lake : 5.271E+005  hours   (2.196E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0421          6.19         1000       
   Water     5.97            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  1.67            3.89e+004    0          
     Persistence Time: 5.12e+003 hr




                    

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