ChemSpider 2D Image | 3-{(3S,3aR,6S,7aS)-6-Hydroxy-3-[(methoxyacetyl)amino]-1,1,6-trimethyloctahydro-3aH-inden-3a-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide | C28H41N3O4

3-{(3S,3aR,6S,7aS)-6-Hydroxy-3-[(methoxyacetyl)amino]-1,1,6-trimethyloctahydro-3aH-inden-3a-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

  • Molecular FormulaC28H41N3O4
  • Average mass483.643 Da
  • Monoisotopic mass483.309692 Da
  • ChemSpider ID21383444

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{(3S,3aR,6S,7aS)-6-Hydroxy-3-[(2-méthoxyacétyl)amino]-1,1,6-triméthyloctahydro-3aH-indén-3a-yl}-N-[2-(1H-indol-3-yl)éthyl]propanamide [French] [ACD/IUPAC Name]
3-{(3S,3aR,6S,7aS)-6-Hydroxy-3-[(methoxyacetyl)amino]-1,1,6-trimethyloctahydro-3aH-inden-3a-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamid [German] [ACD/IUPAC Name]
3-{(3S,3aR,6S,7aS)-6-Hydroxy-3-[(methoxyacetyl)amino]-1,1,6-trimethyloctahydro-3aH-inden-3a-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide [ACD/IUPAC Name]
3aH-Indene-3a-propanamide, octahydro-6-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-3-[(2-methoxyacetyl)amino]-1,1,6-trimethyl-, (3S,3aR,6S,7aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 738.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.6±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.52
ACD/KOC (pH 5.5): 1313.37
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.52
ACD/KOC (pH 7.4): 1313.37
Polar Surface Area: 103 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 406.1±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-020  (Modified Grain method)
    Subcooled liquid VP: 2.3E-017 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):  1.418
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.700E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -18.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0931
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0193
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7740
 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):  3.07E-015 Pa (2.3E-017 mm Hg)
  Log Koa (Koawin est  ): 21.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+008 
       Octanol/air (Koa) model:  2.18E+009 
   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 = 249.3554 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 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    :  1.194E+004
      Log Koc:  4.077 

 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 = 1.832 (BCF = 67.87)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.402E+017  hours   (1.001E+016 days)
    Half-Life from Model Lake : 2.621E+018  hours   (1.092E+017 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       0.0009          1.03         1000       
   Water     5.63            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.342           3.89e+004    0          
     Persistence Time: 6.8e+003 hr

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