ChemSpider 2D Image | 1-{(5R,7S,8S)-8-[(1-Benzofuran-4-ylacetyl)(methyl)amino]-1-oxaspiro[4.5]dec-7-yl}pyrrolidinium | C24H33N2O3

1-{(5R,7S,8S)-8-[(1-Benzofuran-4-ylacetyl)(methyl)amino]-1-oxaspiro[4.5]dec-7-yl}pyrrolidinium

  • Molecular FormulaC24H33N2O3
  • Average mass397.530 Da
  • Monoisotopic mass397.248566 Da
  • ChemSpider ID21234924

  • Charge - Charge

More details:

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

1-[(5R,7S,8S)-8-{[2-(1-Benzofuran-4-yl)acétyl](méthyl)amino}-1-oxaspiro[4.5]déc-7-yl]pyrrolidinium [French] [ACD/IUPAC Name]
1-{(5R,7S,8S)-8-[(1-Benzofuran-4-ylacetyl)(methyl)amino]-1-oxaspiro[4.5]dec-7-yl}pyrrolidinium [ACD/IUPAC Name]
1-{(5R,7S,8S)-8-[(1-Benzofuran-4-ylacetyl)(methyl)amino]-1-oxaspiro[4.5]dec-7-yl}pyrrolidinium [German] [ACD/IUPAC Name]
4-Benzofuranacetamide, N-methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-, conjugate monoacid [ACD/Index Name]
1-{(5R,7S,8S)-8-[(2-Benzofuran-4-yl-acetyl)-methyl-amino]-1-oxa-spiro[4.5]dec-7-yl}-pyrrolidinium

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

Density:
Boiling Point: 563.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.88
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 15.92
ACD/KOC (pH 7.4): 88.91
Polar Surface Area: 47 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  1.155
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -13.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0870
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1487
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1979
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 17.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  1.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.8431 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.137E+004
      Log Koc:  4.056 

 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 = 2.406 (BCF = 254.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.429E+012  hours   (1.429E+011 days)
    Half-Life from Model Lake : 3.741E+013  hours   (1.559E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       5.77e-008       1.03         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

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