ChemSpider 2D Image | (3alpha,5beta,7alpha,17alpha)-N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amide | C26H46N2O3

(3α,5β,7α,17α)-N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amide

  • Molecular FormulaC26H46N2O3
  • Average mass434.655 Da
  • Monoisotopic mass434.350830 Da
  • ChemSpider ID117307

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,7α,17α)-N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amid [German] [ACD/IUPAC Name]
(3α,5β,7α,17α)-N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amide [ACD/IUPAC Name]
(3α,5β,7α,17α)-N-(2-Aminoéthyl)-3,7-dihydroxycholan-24-amide [French] [ACD/IUPAC Name]
Cholan-24-amide, N-(2-aminoethyl)-3,7-dihydroxy-, (3α,5β,7α,17α)- [ACD/Index Name]
78793-10-9 [RN]
Cholan-24-amide, N-(2-aminoethyl)-3,7-dihydroxy-, (3α,5β,7α)- [ACD/Index Name]
N-(2-Aminoethyl)-3,7-dihydroxycholan-24-amide
N-(2-Aminoethyl)-3α,7α-dihydroxy-5β-cholan-24-amide
Nae-3,7-dhca

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

Density: 1.1±0.1 g/cm3
Boiling Point: 617.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 327.0±27.3 °C
Index of Refraction: 1.542
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 46.26
Polar Surface Area: 96 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 395.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-016  (Modified Grain method)
    Subcooled liquid VP: 9.08E-014 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):  2.871
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2366.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.857E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -14.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.4213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4296
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9420
 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):  1.21E-011 Pa (9.08E-014 mm Hg)
  Log Koa (Koawin est  ): 17.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+005 
       Octanol/air (Koa) model:  1.36E+005 
   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 =  97.2364 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.201E+004
      Log Koc:  4.343 

 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 = 1.835 (BCF = 68.43)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+013  hours   (5.893E+011 days)
    Half-Life from Model Lake : 1.543E+014  hours   (6.429E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00642         2.64         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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