ChemSpider 2D Image | 17beta-Isopentyloxy-4-aza-5alpha-androstane | C23H41NO

17β-Isopentyloxy-4-aza-5α-androstane

  • Molecular FormulaC23H41NO
  • Average mass347.578 Da
  • Monoisotopic mass347.318817 Da
  • ChemSpider ID165922

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aR,4bS,6aS,7S,9aS,9bR,11aR)-4a,6a-Dimethyl-7-(3-methylbutoxy)hexadecahydro-1H-indeno[5,4-f]chinolin [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bR,11aR)-4a,6a-Diméthyl-7-(3-méthylbutoxy)hexadécahydro-1H-indéno[5,4-f]quinoléine [French] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bR,11aR)-4a,6a-Dimethyl-7-(3-methylbutoxy)hexadecahydro-1H-indeno[5,4-f]quinoline [ACD/IUPAC Name]
17β-Isopentyloxy-4-aza-5α-androstane
1H-Indeno[5,4-f]quinoline, hexadecahydro-4a,6a-dimethyl-7-(3-methylbutoxy)-, (4aR,4bS,6aS,7S,9aS,9bR,11aR)- [ACD/Index Name]
4-Azaandrostane, 17-(3-methylbutoxy)-, (5α,17β)-
17-isopentyloxy-4-azaandrostane
41460-86-0 [RN]
7-(2-Chlorophenyl)dibenzo[c,h]acridine [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: 426.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 194.8±18.2 °C
Index of Refraction: 1.517
Molar Refractivity: 105.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 6.76
ACD/KOC (pH 5.5): 18.00
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 8.97
ACD/KOC (pH 7.4): 23.89
Polar Surface Area: 21 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 349.2±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-005 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):  0.8531
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -4.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0207
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0226  (months      )
   Biowin4 (Primary Survey Model) :   3.0729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1376
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2274
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3397 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.841E+004
      Log Koc:  4.766 

 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 = 3.703 (BCF = 5049)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      514.4  hours   (21.43 days)
    Half-Life from Model Lake :       5768  hours   (240.3 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.025           1.75         1000       
   Water     4.18            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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