ChemSpider 2D Image | 17-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)androsta-5,7-diene-3,17-diol | C29H39NO2

17-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)androsta-5,7-diene-3,17-diol

  • Molecular FormulaC29H39NO2
  • Average mass433.625 Da
  • Monoisotopic mass433.298065 Da
  • ChemSpider ID2911041

More details:

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

17-(3,4-Dihydro-2(1H)-isochinolinylmethyl)androsta-5,7-dien-3,17-diol [German] [ACD/IUPAC Name]
17-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)androsta-5,7-diène-3,17-diol [French] [ACD/IUPAC Name]
17-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)androsta-5,7-diene-3,17-diol [ACD/IUPAC Name]
Androsta-5,7-diene-3,17-diol, 17-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 298.0±28.8 °C
Index of Refraction: 1.635
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 9.69
ACD/KOC (pH 5.5): 26.27
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 265.97
ACD/KOC (pH 7.4): 721.12
Polar Surface Area: 44 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 361.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-012 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):  0.4773
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.096E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0025
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4348  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5347  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7415
 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):  5.47E-010 Pa (4.1E-012 mm Hg)
  Log Koa (Koawin est  ): 14.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+003 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.6293 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.709 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.289E+005
      Log Koc:  5.360 

 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 = 3.452 (BCF = 2834)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.771E+007  hours   (3.655E+006 days)
    Half-Life from Model Lake : 9.569E+008  hours   (3.987E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.000734        0.103        1000       
   Water     3.15            4.32e+003    1000       
   Soil      61.9            8.64e+003    1000       
   Sediment  34.9            3.89e+004    0          
     Persistence Time: 6.72e+003 hr

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