Found 169 results

Search term: MF = 'C_{27}H_{44}N_{2}O_{2}'
ChemSpider 2D Image | (3beta,16beta,17beta)-16-(4-Morpholinyl)-3-(1-pyrrolidinyl)androst-5-en-17-ol | C27H44N2O2

(3β,16β,17β)-16-(4-Morpholinyl)-3-(1-pyrrolidinyl)androst-5-en-17-ol

  • Molecular FormulaC27H44N2O2
  • Average mass428.651 Da
  • Monoisotopic mass428.340271 Da
  • ChemSpider ID342298

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,16β,17β)-16-(4-Morpholinyl)-3-(1-pyrrolidinyl)androst-5-en-17-ol [German] [ACD/IUPAC Name]
(3β,16β,17β)-16-(4-Morpholinyl)-3-(1-pyrrolidinyl)androst-5-en-17-ol [ACD/IUPAC Name]
(3β,16β,17β)-16-(4-Morpholinyl)-3-(1-pyrrolidinyl)androst-5-én-17-ol [French] [ACD/IUPAC Name]
Androst-5-en-17-ol, 16-(4-morpholinyl)-3-(1-pyrrolidinyl)-, (3β,16β,17β)- [ACD/Index Name]
16β-Morpholine-3β-pyrrolidino-5-androsten-17β-ol

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

NCI60_027860 [DBID]
NSC677954 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 283.7±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.26
Polar Surface Area: 36 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 371.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  12.26
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3915.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.821E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4693  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4661  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9027
 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):  2.28E-008 Pa (1.71E-010 mm Hg)
  Log Koa (Koawin est  ): 15.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  1.59E+003 
   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 = 379.4021 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.298 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.372E+004
      Log Koc:  4.375 

 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 = 2.209 (BCF = 162)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+010  hours   (2.225E+009 days)
    Half-Life from Model Lake : 5.825E+011  hours   (2.427E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000272        0.572        1000       
   Water     4.42            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.05            3.89e+004    0          
     Persistence Time: 7.64e+003 hr

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