ChemSpider 2D Image | 4-(4-{4-[4-(Dibutylamino)phenyl]-1,3-butadien-1-yl}-1-pyridiniumyl)-1-butanesulfonate | C27H38N2O3S

4-(4-{4-[4-(Dibutylamino)phenyl]-1,3-butadien-1-yl}-1-pyridiniumyl)-1-butanesulfonate

  • Molecular FormulaC27H38N2O3S
  • Average mass470.667 Da
  • Monoisotopic mass470.260315 Da
  • ChemSpider ID118415

More details:

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

4-(4-{4-[4-(Dibutylamino)phenyl]-1,3-butadien-1-yl}-1-pyridiniumyl)-1-butanesulfonate [ACD/IUPAC Name]
4-(4-{4-[4-(Dibutylamino)phényl]-1,3-butadién-1-yl}-1-pyridiniumyl)-1-butanesulfonate [French] [ACD/IUPAC Name]
4-(4-{4-[4-(Dibutylamino)phenyl]-1,3-butadien-1-yl}-1-pyridiniumyl)-1-butansulfonat [German] [ACD/IUPAC Name]
Pyridinium, 4-[4-[4-(dibutylamino)phenyl]-1,3-butadien-1-yl]-1-(4-sulfobutyl)-, inner salt [ACD/Index Name]
4-(4-(4-(4-(Dibutylamino)phenyl)buta-1,3-dien-1-yl)pyridin-1-ium-1-yl)butane-1-sulfonate
4-(4-{4-[4-(dibutylamino)phenyl]buta-1,3-dien-1-yl}pyridinium-1-yl)butane-1-sulfonate
4-(4-{4-[4-(dibutylamino)phenyl]buta-1,3-dienyl}pyridyl)butanesulfonic acid
4-[4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonate
4-{4-[4-(DIBUTYLAMINO)PHENYL]BUTA-1,3-DIEN-1-YL}-1-(4-SULFONATOBUTYL)PYRIDIN-1-IUM
83668-92-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RH 160 [DBID]
RH-160 [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: 5
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.26
Polar Surface Area: 73 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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-016  (Modified Grain method)
    Subcooled liquid VP: 5.59E-014 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):  7.642e-005
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1905
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8310
 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):  7.45E-012 Pa (5.59E-014 mm Hg)
  Log Koa (Koawin est  ): 17.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+005 
       Octanol/air (Koa) model:  4.24E+004 
   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 = 312.2223 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.665 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  1.139E+006
      Log Koc:  6.057 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.366E+009  hours   (3.486E+008 days)
    Half-Life from Model Lake : 9.126E+010  hours   (3.803E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00352         0.183        1000       
   Water     3.97            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  60.9            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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