ChemSpider 2D Image | (3alpha)-3-Hydroxy-N,N-dimethylchol-5-en-24-amide | C26H43NO2

(3α)-3-Hydroxy-N,N-dimethylchol-5-en-24-amide

  • Molecular FormulaC26H43NO2
  • Average mass401.625 Da
  • Monoisotopic mass401.329376 Da
  • ChemSpider ID17221211
  • defined stereocentres - 1 of 8 defined stereocentres


More details:






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

(3α)-3-Hydroxy-N,N-dimethylchol-5-en-24-amid [German] [ACD/IUPAC Name]
(3α)-3-Hydroxy-N,N-dimethylchol-5-en-24-amide [ACD/IUPAC Name]
(3α)-3-Hydroxy-N,N-diméthylchol-5-én-24-amide [French] [ACD/IUPAC Name]
Chol-5-en-24-amide, 3-hydroxy-N,N-dimethyl-, (3α)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 525.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.0±6.0 kJ/mol
Flash Point: 271.7±22.6 °C
Index of Refraction: 1.545
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6272.19
ACD/KOC (pH 5.5): 18187.97
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6272.19
ACD/KOC (pH 7.4): 18187.99
Polar Surface Area: 41 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 377.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  0.05664
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2958 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.709E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5574
   Biowin2 (Non-Linear Model)     :   0.0885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9931  (months      )
   Biowin4 (Primary Survey Model) :   3.2963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6156
 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):  7.71E-008 Pa (5.78E-010 mm Hg)
  Log Koa (Koawin est  ): 14.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.9 
       Octanol/air (Koa) model:  51.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8063 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.042E+005
      Log Koc:  5.310 

 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 = 3.558 (BCF = 3616)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.978E+007  hours   (1.241E+006 days)
    Half-Life from Model Lake : 3.249E+008  hours   (1.354E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0168          1.21         1000       
   Water     5.09            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  46.2            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

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