ChemSpider 2D Image | (3alpha,5alpha)-Cholestan-3-amine | C27H49N

(3α,5α)-Cholestan-3-amine

  • Molecular FormulaC27H49N
  • Average mass387.685 Da
  • Monoisotopic mass387.386505 Da
  • ChemSpider ID4508701

  • defined stereocentres - 9 of 9 defined stereocentres

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

(3α,5α)-Cholestan-3-amin [German] [ACD/IUPAC Name]
(3α,5α)-Cholestan-3-amine [ACD/IUPAC Name]
(3α,5α)-Cholestan-3-amine [French] [ACD/IUPAC Name]
2206-20-4 [RN]
Cholestan-3-amine, (3α,5α)- [ACD/Index Name]
(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-amine
(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-tetradecahydro-1H-cyclopenta[a]phenanthren-7-amine
(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
(3α,5α)-cholestan-3-amine
3(α)-Aminocholestane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001917 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 463.5±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 228.3±15.4 °C
    Index of Refraction: 1.499
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 10.27
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 897.84
    ACD/KOC (pH 5.5): 595.67
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 1217.23
    ACD/KOC (pH 7.4): 807.58
    Polar Surface Area: 26 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 416.7±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) =  8.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 2.71E-006 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):  0.001096
       log Kow used: 8.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.632E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.82  (KowWin est)
  Log Kaw used:  -1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3489
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9426  (months      )
   Biowin4 (Primary Survey Model) :   3.0248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0284
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1501
 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):  0.000361 Pa (2.71E-006 mm Hg)
  Log Koa (Koawin est  ): 10.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.00875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  0.412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.8437 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.056E+006
      Log Koc:  6.849 

 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 = 2.320 (BCF = 208.8)
       log Kow used: 8.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.554  hours
    Half-Life from Model Lake :      214.8  hours   (8.949 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0283          2.99         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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