ChemSpider 2D Image | (8xi,9xi,14xi)-Androstan-17-amine | C19H33N

(8ξ,9ξ,14ξ)-Androstan-17-amine

  • Molecular FormulaC19H33N
  • Average mass275.472 Da
  • Monoisotopic mass275.261292 Da
  • ChemSpider ID4453362

  • defined stereocentres - 2 of 7 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ)-Androstan-17-amin [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-Androstan-17-amine [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-Androstan-17-amine [French] [ACD/IUPAC Name]
Androstan-17-amine, (8ξ,9ξ,14ξ)- [ACD/Index Name]

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

A2375/0100436 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 360.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 173.0±10.2 °C
Index of Refraction: 1.518
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 6.34
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 8.43
Polar Surface Area: 26 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 281.7±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000179 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):  7.502
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -2.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.1867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3214
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8171
 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):  0.0239 Pa (0.000179 mm Hg)
  Log Koa (Koawin est  ): 7.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  1.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00452 
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.00131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0576 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.624E+004
      Log Koc:  4.882 

 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 = 3.234 (BCF = 1715)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.37  hours
    Half-Life from Model Lake :      383.2  hours   (15.97 days)

 Removal In Wastewater Treatment:
    Total removal:              81.03  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.98  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0979          3.95         1000       
   Water     7.29            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  28.2            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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