ChemSpider 2D Image | Anordrin | C28H38O4

Anordrin

  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID5293109

  • 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-diyl-dipropanoat [German] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl dipropanoate [ACD/IUPAC Name]
2α,17α-diethynyl-A-nor-5α-androstane-2β,17β-diol dipropionate
56470-64-5 [RN]
Anordrin [Wiki]
Dicyclopenta[a,f]naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-8a,10a-dimethyl-, dipropanoate, (1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)- [ACD/Index Name]
Dipropanoate de (1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-diéthynyl-8a,10a-diméthylhexadécahydrodicyclopenta[a,f]naphtalène-1,7-diyle [French] [ACD/IUPAC Name]
α-Anordrin
A-NOR-5α-ANDROSTAN-2α,17α-DIETHYNYL-2β,17β-DIOL DIPROPIONATE
UNII:6R25F2A061
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-53 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 227.8±27.1 °C
Index of Refraction: 1.540
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 41968.86
ACD/KOC (pH 5.5): 70904.55
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 41968.86
ACD/KOC (pH 7.4): 70904.55
Polar Surface Area: 53 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 391.6±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  0.005726
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1514
   Biowin2 (Non-Linear Model)     :   0.1242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6618  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6733
   Biowin6 (MITI Non-Linear Model):   0.2080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2257
 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):  8.63E-005 Pa (6.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  0.0986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3589 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.530 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): 0.646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+006
      Log Koc:  6.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.612E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.768  days   
  Kb Half-Life at pH 7:       1.363  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.247 (BCF = 1.768e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7479  hours   (311.6 days)
    Half-Life from Model Lake : 8.176E+004  hours   (3407 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.0236          7.05         1000       
   Water     1.04            4.32e+003    1000       
   Soil      45.8            8.64e+003    1000       
   Sediment  53.2            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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