ChemSpider 2D Image | (3S,5R,10S,13R,17R)-17-[(2S)-1-(Isobutylamino)-2-propanyl]-4,4,10,13-tetramethyl-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | C28H47NO

(3S,5R,10S,13R,17R)-17-[(2S)-1-(Isobutylamino)-2-propanyl]-4,4,10,13-tetramethyl-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

  • Molecular FormulaC28H47NO
  • Average mass413.679 Da
  • Monoisotopic mass413.365753 Da
  • ChemSpider ID8495043

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,5R,10S,13R,17R)-17-[(2S)-1-(Isobutylamino)-2-propanyl]-4,4,10,13-tetramethyl-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol [ACD/IUPAC Name]
(3S,5R,10S,13R,17R)-17-[(2S)-1-(Isobutylamino)-2-propanyl]-4,4,10,13-tetramethyl-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol [German] [ACD/IUPAC Name]
(3S,5R,10S,13R,17R)-17-[(2S)-1-(Isobutylamino)-2-propanyl]-4,4,10,13-tétraméthyl-2,3,4,5,6,7,10,11,12,13,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-3-ol [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 6.7±20.8 °C
Index of Refraction: 1.540
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 126.00
ACD/KOC (pH 5.5): 146.10
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 178.37
ACD/KOC (pH 7.4): 206.82
Polar Surface Area: 32 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 407.3±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) =  8.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-009 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):  0.001893
       log Kow used: 8.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.35  (KowWin est)
  Log Kaw used:  -5.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3114
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8330  (months      )
   Biowin4 (Primary Survey Model) :   2.9633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0607
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4885
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 14.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.8784 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.211 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.03E+006
      Log Koc:  6.307 

 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 = 2.959 (BCF = 910.2)
       log Kow used: 8.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+004  hours   (1316 days)
    Half-Life from Model Lake : 3.448E+005  hours   (1.437E+004 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       0.00106         0.104        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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