ChemSpider 2D Image | 1,1'-(1,6-Hexanediyl)bis[5-(diethylcarbamoyl)-1-methyl-1,2,3,6-tetrahydropyridinium] | C28H52N4O2

1,1'-(1,6-Hexanediyl)bis[5-(diethylcarbamoyl)-1-methyl-1,2,3,6-tetrahydropyridinium]

  • Molecular FormulaC28H52N4O2
  • Average mass476.737 Da
  • Monoisotopic mass476.407928 Da
  • ChemSpider ID2351106

  • Charge - Charge

More details:

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

1,1'-(1,6-Hexandiyl)bis[5-(diethylcarbamoyl)-1-methyl-1,2,3,6-tetrahydropyridinium] [German] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[5-(diethylcarbamoyl)-1-methyl-1,2,3,6-tetrahydropyridinium] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[5-(diéthylcarbamoyl)-1-méthyl-1,2,3,6-tétrahydropyridinium] [French] [ACD/IUPAC Name]
Pyridinium, 1,1'-(1,6-hexanediyl)bis[3-[(diethylamino)carbonyl]-1,2,5,6-tetrahydro-1-methyl- [ACD/Index Name]

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

BAS 00230431 [DBID]

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: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -5.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 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) =  -3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  876.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-022  (Modified Grain method)
    Subcooled liquid VP: 2.59E-018 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):  7.98e+004
       log Kow used: -3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042626 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.978E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.76  (KowWin est)
  Log Kaw used:  -22.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9409
   Biowin2 (Non-Linear Model)     :   0.8350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0372  (months      )
   Biowin4 (Primary Survey Model) :   3.5708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8220
 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):  3.45E-016 Pa (2.59E-018 mm Hg)
  Log Koa (Koawin est  ): 18.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+009 
       Octanol/air (Koa) model:  1.24E+006 
   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 = 177.4047 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  1.338E+006
      Log Koc:  6.126 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.524E+021  hours   (6.349E+019 days)
    Half-Life from Model Lake : 1.662E+022  hours   (6.926E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.07e-005       0.814        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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