ChemSpider 2D Image | (1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-Dimethyloctadecahydrocyclopenta[a]cyclopropa[h]phenanthren-1-ol | C20H32O

(1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-Dimethyloctadecahydrocyclopenta[a]cyclopropa[h]phenanthren-1-ol

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID167441
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-Dimethyloctadecahydrocyclopenta[a]cyclopropa[h]phenanthren-1-ol [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-Dimethyloctadecahydrocyclopenta[a]cyclopropa[h]phenanthren-1-ol [German] [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-Diméthyloctadécahydrocyclopenta[a]cyclopropa[h]phénanthrén-1-ol [French] [ACD/IUPAC Name]
Cyclopenta[a]cyclopropa[h]phenanthren-1-ol, octadecahydro-8a,10a-dimethyl-, (1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)- [ACD/Index Name]
17780-46-0 [RN]
17-Hydroxy-2,3-cyclopropanoandrostane
17β-Hydroxy-2α,3α-cyclopropano-5α-androstane
2α,3α-Cyclopropano-5α-androstan-17β-ol
2β,3β-Dihydro-3'H-5α-cycloprop(2,3)androst-2-en-17β-ol
4-(morpholin-4-yl)benzenediazonium zinc chloride(1:1:3)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 165.6±11.5 °C
Index of Refraction: 1.550
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8273.50
ACD/KOC (pH 5.5): 22175.45
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8273.50
ACD/KOC (pH 7.4): 22175.45
Polar Surface Area: 20 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 269.9±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.44E-006 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):  1.257
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-006  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.217E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -3.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4011
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4158
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6627
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 8.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.000138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0153 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.709E+004
      Log Koc:  4.433 

 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 = 3.417 (BCF = 2615)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2811  hours   (117.1 days)
    Half-Life from Model Lake : 3.081E+004  hours   (1284 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.192           9.87         1000       
   Water     8.1             900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  38.6            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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