ChemSpider 2D Image | 1-(8-{[(3S)-3-Phenylbutanoyl]oxy}octyl)pyridinium | C23H32NO2

1-(8-{[(3S)-3-Phenylbutanoyl]oxy}octyl)pyridinium

  • Molecular FormulaC23H32NO2
  • Average mass354.505 Da
  • Monoisotopic mass354.242767 Da
  • ChemSpider ID9477659

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(8-{[(3S)-3-Phenylbutanoyl]oxy}octyl)pyridinium [ACD/IUPAC Name]
1-(8-{[(3S)-3-Phenylbutanoyl]oxy}octyl)pyridinium [German] [ACD/IUPAC Name]
1-(8-{[(3S)-3-Phénylbutanoyl]oxy}octyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[8-[(3S)-1-oxo-3-phenylbutoxy]octyl]- [ACD/Index Name]
824432-35-1 [RN]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.70
ACD/KOC (pH 5.5): 50.86
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 50.86
Polar Surface Area: 30 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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-006 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):  0.006798
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.651E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -4.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5188
   Biowin6 (MITI Non-Linear Model):   0.5215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3448
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8786 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.247E+006
      Log Koc:  6.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.369E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.448  years  
  Kb Half-Life at pH 7:      34.482  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.149 (BCF = 1409)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2981  hours   (124.2 days)
    Half-Life from Model Lake : 3.268E+004  hours   (1362 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.128           12.9         1000       
   Water     2.08            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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