ChemSpider 2D Image | 1,1'-Diheptyl-4,4'-bipyridinium | C24H38N2

1,1'-Diheptyl-4,4'-bipyridinium

  • Molecular FormulaC24H38N2
  • Average mass354.571 Da
  • Monoisotopic mass354.302399 Da
  • ChemSpider ID72505

  • Charge - Charge

More details:

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

1,1'-Diheptyl-4,4'-bipyridinium [ACD/IUPAC Name]
1,1'-Diheptyl-4,4'-bipyridinium [German] [ACD/IUPAC Name]
1,1'-Diheptyl-4,4'-bipyridinium [French] [ACD/IUPAC Name]
4,4'-Bipyridinium, 1,1'-diheptyl- [ACD/Index Name]
47503-76-4 [RN]
6681-76-1 [RN]

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

NCGC00024817-01 [DBID]
Tocris-0839 [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: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.89
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.89
Polar Surface Area: 8 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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 3.5E-007 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):  0.0004152
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -3.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.8404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3168
   Biowin6 (MITI Non-Linear Model):   0.1741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4101
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5198 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.109E+006
      Log Koc:  6.045 

 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 = 1.436 (BCF = 27.3)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        116  hours   (4.835 days)
    Half-Life from Model Lake :       1424  hours   (59.33 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.308           14.7         1000       
   Water     3.54            360          1000       
   Soil      32.1            720          1000       
   Sediment  64.1            3.24e+003    0          
     Persistence Time: 1.35e+003 hr

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