ChemSpider 2D Image | MULDAMINE | C29H47NO3

MULDAMINE

  • Molecular FormulaC29H47NO3
  • Average mass457.688 Da
  • Monoisotopic mass457.355591 Da
  • ChemSpider ID10183538

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,16α,17β)-3-Hydroxy-17-{(1S)-1-[(2S,5S)-5-methyl-2-piperidinyl]ethyl}androst-5-en-16-yl acetate [ACD/IUPAC Name]
(3β,16α,17β)-3-Hydroxy-17-{(1S)-1-[(2S,5S)-5-methyl-2-piperidinyl]ethyl}androst-5-en-16-yl-acetat [German] [ACD/IUPAC Name]
(3β,16α,17β)-3-Hydroxy-17-{(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl}androst-5-en-16-yl acetate
36069-45-1 [RN]
Acétate de (3β,16α,17β)-3-hydroxy-17-{(1S)-1-[(2S,5S)-5-méthyl-2-pipéridinyl]éthyl}androst-5-én-16-yle [French] [ACD/IUPAC Name]
alkaloid Q
Androst-5-ene-3,16-diol, 17-[(1S)-1-[(2S,5S)-5-methyl-2-piperidinyl]ethyl]-, 16-acetate, (3β,16α,17β)- [ACD/Index Name]
MULDAMINE
Q683N7457H
[(3S,8S,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methyl-2-piperidyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 553.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 288.8±27.3 °C
Index of Refraction: 1.550
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 18.43
ACD/KOC (pH 5.5): 37.02
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 41.15
ACD/KOC (pH 7.4): 82.64
Polar Surface Area: 59 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 416.4±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-013  (Modified Grain method)
    Subcooled liquid VP: 5.29E-011 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):  0.03642
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.028E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6485
   Biowin2 (Non-Linear Model)     :   0.3475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0881  (months      )
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8722
 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):  7.05E-009 Pa (5.29E-011 mm Hg)
  Log Koa (Koawin est  ): 15.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  665 
   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 = 231.4005 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   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    :  7.208E+005
      Log Koc:  5.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.323 (BCF = 2.105e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.189E+007  hours   (1.746E+006 days)
    Half-Life from Model Lake :  4.57E+008  hours   (1.904E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.00891         0.854        1000       
   Water     1.92            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.3            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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