ChemSpider 2D Image | (5beta,8xi,9xi,14xi,17alpha,20S)-N-[2-({2-[(2-Aminoethyl)amino]ethyl}amino)ethyl]cholan-24-amide | C30H56N4O

(5β,8ξ,9ξ,14ξ,17α,20S)-N-[2-({2-[(2-Aminoethyl)amino]ethyl}amino)ethyl]cholan-24-amide

  • Molecular FormulaC30H56N4O
  • Average mass488.792 Da
  • Monoisotopic mass488.445404 Da
  • ChemSpider ID426172
  • defined stereocentres - 4 of 8 defined stereocentres


More details:






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

(5β,8ξ,9ξ,14ξ,17α,20S)-N-[2-({2-[(2-Aminoethyl)amino]ethyl}amino)ethyl]cholan-24-amid [German] [ACD/IUPAC Name]
(5β,8ξ,9ξ,14ξ,17α,20S)-N-[2-({2-[(2-Aminoethyl)amino]ethyl}amino)ethyl]cholan-24-amide [ACD/IUPAC Name]
(5β,8ξ,9ξ,14ξ,17α,20S)-N-[2-({2-[(2-Aminoéthyl)amino]éthyl}amino)éthyl]cholan-24-amide [French] [ACD/IUPAC Name]
Cholan-24-amide, N-[2-[[2-[(2-aminoethyl)amino]ethyl]amino]ethyl]-, (5β,8ξ,9ξ,14ξ,17α,20S)- [ACD/Index Name]
4-((3R,5S,10S,13R,17R)-10,13-Dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid, {2-[2-(2-amino-ethylamino)-ethylamino]-ethyl}-amide

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

AIDS108038 [DBID]
AIDS-108038 [DBID]
SM-21 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 640.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.9±27.3 °C
Index of Refraction: 1.518
Molar Refractivity: 147.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 5.48
Polar Surface Area: 79 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 485.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  0.05157
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -15.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8186
   Biowin2 (Non-Linear Model)     :   0.2046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7138  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2250
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0679
 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):  7.4E-009 Pa (5.55E-011 mm Hg)
  Log Koa (Koawin est  ): 20.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  8.81E+007 
   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 = 247.9734 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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    :  1.127E+008
      Log Koc:  8.052 

 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 = 2.100 (BCF = 125.8)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+014  hours   (9.299E+012 days)
    Half-Life from Model Lake : 2.435E+015  hours   (1.014E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       2.45e-007       1.04         1000       
   Water     3.02            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  12.5            3.89e+004    0          
     Persistence Time: 9.3e+003 hr




                    

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