ChemSpider 2D Image | (2S)-1-{[5-Hydroxy-3-(isobutoxycarbonyl)-2-methyl-1-benzofuran-4-yl]methyl}-2-methylpiperidinium | C21H30NO4

(2S)-1-{[5-Hydroxy-3-(isobutoxycarbonyl)-2-methyl-1-benzofuran-4-yl]methyl}-2-methylpiperidinium

  • Molecular FormulaC21H30NO4
  • Average mass360.467 Da
  • Monoisotopic mass360.216949 Da
  • ChemSpider ID5857856

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-{[5-Hydroxy-3-(isobutoxycarbonyl)-2-methyl-1-benzofuran-4-yl]methyl}-2-methylpiperidinium [ACD/IUPAC Name]
(2S)-1-{[5-Hydroxy-3-(isobutoxycarbonyl)-2-methyl-1-benzofuran-4-yl]methyl}-2-methylpiperidinium [German] [ACD/IUPAC Name]
(2S)-1-{[5-Hydroxy-3-(isobutoxycarbonyl)-2-méthyl-1-benzofuran-4-yl]méthyl}-2-méthylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-[[5-hydroxy-2-methyl-3-[(2-methylpropoxy)carbonyl]-4-benzofuranyl]methyl]-2-methyl-, (2S)- [ACD/Index Name]

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

ZINC05182522 [DBID]

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

Density:
Boiling Point: 468.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 236.9±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.94
ACD/KOC (pH 5.5): 13.55
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 84.45
ACD/KOC (pH 7.4): 388.91
Polar Surface Area: 64 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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-010  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  5.425
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.033E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -10.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7158
   Biowin2 (Non-Linear Model)     :   0.7767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0594
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3753
 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):  5.55E-006 Pa (4.16E-008 mm Hg)
  Log Koa (Koawin est  ): 15.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.4494 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.346E+005
      Log Koc:  5.525 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.437 (BCF = 2735)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+009  hours   (6.792E+007 days)
    Half-Life from Model Lake : 1.778E+010  hours   (7.409E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000102        1.14         1000       
   Water     6.17            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  30.6            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

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