ChemSpider 2D Image | N-[(1S,3aS,5S,7aR)-5-Hydroxy-3,3,5-trimethyl-7a-(3-{[2-(4-morpholinyl)ethyl]amino}-3-oxopropyl)octahydro-1H-inden-1-yl]-2-furamide | C26H41N3O5

N-[(1S,3aS,5S,7aR)-5-Hydroxy-3,3,5-trimethyl-7a-(3-{[2-(4-morpholinyl)ethyl]amino}-3-oxopropyl)octahydro-1H-inden-1-yl]-2-furamide

  • Molecular FormulaC26H41N3O5
  • Average mass475.621 Da
  • Monoisotopic mass475.304626 Da
  • ChemSpider ID21383425

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Furancarboxamide, N-[(1S,3aS,5S,7aR)-octahydro-5-hydroxy-3,3,5-trimethyl-7a-[3-[[2-(4-morpholinyl)ethyl]amino]-3-oxopropyl]-1H-inden-1-yl]- [ACD/Index Name]
N-[(1S,3aS,5S,7aR)-5-Hydroxy-3,3,5-trimethyl-7a-(3-{[2-(4-morpholinyl)ethyl]amino}-3-oxopropyl)octahydro-1H-inden-1-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[(1S,3aS,5S,7aR)-5-Hydroxy-3,3,5-trimethyl-7a-(3-{[2-(4-morpholinyl)ethyl]amino}-3-oxopropyl)octahydro-1H-inden-1-yl]-2-furamide [ACD/IUPAC Name]
N-[(1S,3aS,5S,7aR)-5-Hydroxy-3,3,5-triméthyl-7a-(3-{[2-(4-morpholinyl)éthyl]amino}-3-oxopropyl)octahydro-1H-indén-1-yl]-2-furamide [French] [ACD/IUPAC 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: 693.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 373.3±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.22
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.18
ACD/KOC (pH 7.4): 176.73
Polar Surface Area: 104 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 395.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-018  (Modified Grain method)
    Subcooled liquid VP: 1.37E-015 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):  40.92
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -18.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1630
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9367
 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):  1.83E-013 Pa (1.37E-015 mm Hg)
  Log Koa (Koawin est  ): 20.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+007 
       Octanol/air (Koa) model:  8.02E+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 = 231.5264 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1194
      Log Koc:  3.077 

 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 = 0.561 (BCF = 3.641)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+017  hours   (1.627E+016 days)
    Half-Life from Model Lake :  4.26E+018  hours   (1.775E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.71e-005       1.11         1000       
   Water     33.6            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 2.26e+003 hr

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