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Search term: AUHGEHGNMIWXRG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3beta,8xi,9xi,17xi)-25-Aminolanost-5-en-3-ol | C30H53NO

(3β,8ξ,9ξ,17ξ)-25-Aminolanost-5-en-3-ol

  • Molecular FormulaC30H53NO
  • Average mass443.748 Da
  • Monoisotopic mass443.412720 Da
  • ChemSpider ID426214

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(3β,8ξ,9ξ,17ξ)-25-Aminolanost-5-en-3-ol [ACD/IUPAC Name]
(3β,8ξ,9ξ,17ξ)-25-Aminolanost-5-en-3-ol [German] [ACD/IUPAC Name]
(3β,8ξ,9ξ,17ξ)-25-Aminolanost-5-én-3-ol [French] [ACD/IUPAC Name]
Lanost-5-en-3-ol, 25-amino-, (3β,8ξ,9ξ,17ξ)- [ACD/Index Name]
14-((1R)-5-Amino-1,5-dimethylhexyl)(5S,11S,2R,15R)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol

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

AIDS108095 [DBID]
AIDS-108095 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 522.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.6±6.0 kJ/mol
Flash Point: 269.8±22.6 °C
Index of Refraction: 1.533
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 737.48
ACD/KOC (pH 5.5): 518.01
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 1226.75
ACD/KOC (pH 7.4): 861.67
Polar Surface Area: 46 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 443.3±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) =  8.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  0.0008221
       log Kow used: 8.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.168E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.55  (KowWin est)
  Log Kaw used:  -5.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0708
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6130  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2194
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0053
 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):  1.15E-007 Pa (8.64E-010 mm Hg)
  Log Koa (Koawin est  ): 14.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  53 
   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 = 144.9653 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  6.006E+006
      Log Koc:  6.779 

 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 = 2.680 (BCF = 478.8)
       log Kow used: 8.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.068E+004  hours   (1278 days)
    Half-Life from Model Lake : 3.349E+005  hours   (1.395E+004 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       0.00665         1.65         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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