ChemSpider 2D Image | N-[(1S,3aS,5S,7aR)-5-Hydroxy-7a-{3-[(4-methoxybenzyl)amino]-3-oxopropyl}-3,3,5-trimethyloctahydro-1H-inden-1-yl]-2-furamide | C28H38N2O5

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

  • Molecular FormulaC28H38N2O5
  • Average mass482.612 Da
  • Monoisotopic mass482.278076 Da
  • ChemSpider ID21383491

  • 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-7a-[3-[[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3,3,5-trimethyl-1H-inden-1-yl]- [ACD/Index Name]
N-[(1S,3aS,5S,7aR)-5-Hydroxy-7a-{3-[(4-methoxybenzyl)amino]-3-oxopropyl}-3,3,5-trimethyloctahydro-1H-inden-1-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[(1S,3aS,5S,7aR)-5-Hydroxy-7a-{3-[(4-methoxybenzyl)amino]-3-oxopropyl}-3,3,5-trimethyloctahydro-1H-inden-1-yl]-2-furamide [ACD/IUPAC Name]
N-[(1S,3aS,5S,7aR)-5-Hydroxy-7a-{3-[(4-méthoxybenzyl)amino]-3-oxopropyl}-3,3,5-triméthyloctahydro-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: 707.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.5±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 337.77
ACD/KOC (pH 5.5): 2246.92
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 337.77
ACD/KOC (pH 7.4): 2246.92
Polar Surface Area: 101 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 401.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-019  (Modified Grain method)
    Subcooled liquid VP: 5.24E-016 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):  0.2824
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -15.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5182
   Biowin2 (Non-Linear Model)     :   0.2005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3297  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1338
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4672
 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):  6.99E-014 Pa (5.24E-016 mm Hg)
  Log Koa (Koawin est  ): 19.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+007 
       Octanol/air (Koa) model:  2.29E+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 = 106.1709 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 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    :  1.997E+004
      Log Koc:  4.300 

 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 = 2.469 (BCF = 294.8)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.717E+014  hours   (1.549E+013 days)
    Half-Life from Model Lake : 4.055E+015  hours   (1.69E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0106          2.42         1000       
   Water     4.99            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  2.93            3.89e+004    0          
     Persistence Time: 6.09e+003 hr

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