ChemSpider 2D Image | (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-10,13-dimethyl-1,2,3,4,5,6,8,9,10,11,12,13,14,15,16,17-hexadecahydrospiro[cyclopenta[a]phenanthrene-7,3'-diaziren]-3-ol | C27H46N2O2

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-10,13-dimethyl-1,2,3,4,5,6,8,9,10,11,12,13,14,15,16,17-hexadecahydrospiro[cyclopenta[a]phenanthrene-7,3'-diaziren]-3-ol

  • Molecular FormulaC27H46N2O2
  • Average mass430.666 Da
  • Monoisotopic mass430.355927 Da
  • ChemSpider ID170385
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-10,13-dimethyl-1,2,3,4,5,6,8,9,10,11,12,13,14,15,16,17-hexadecahydrospiro[cyclopenta[a]phenanthrene-7,3'-diaziren]-3-ol [ACD/IUPAC Name]
Spiro[7H-cyclopenta[a]phenanthrene-7,3'-[3H]diazirine]-17-pentanol, 1,2,3,4,5,6,8,9,10,11,12,13,14,15,16,17-hexadecahydro-3-hydroxy-α,α,ε,10,13-pentamethyl-, (εR,3S,8R,9S,10S,13R,1 4S,17R)- [ACD/Index Name]
114115-27-4 [RN]
7,7/'-azocholestane-25-diol
7,7'-Azocholestane-25-diol
7,7'-Azocholestane-3β-25-diol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.1±6.0 kJ/mol
Flash Point: 359.1±22.1 °C
Index of Refraction: 1.632
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18929.65
ACD/KOC (pH 5.5): 40101.92
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18929.65
ACD/KOC (pH 7.4): 40101.92
Polar Surface Area: 65 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 345.4±7.0 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) =  8.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  3.547e-005
       log Kow used: 8.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.56  (KowWin est)
  Log Kaw used:  -4.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2763
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2586  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6893  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5772
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 12.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9528 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.816E+004
      Log Koc:  4.259 

 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 = 2.668 (BCF = 466)
       log Kow used: 8.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        622  hours   (25.92 days)
    Half-Life from Model Lake :       6960  hours   (290 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0173          5.35         1000       
   Water     0.715           4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  57              3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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