ChemSpider 2D Image | di-4-Anepps | C28H36N2O3S

di-4-Anepps

  • Molecular FormulaC28H36N2O3S
  • Average mass480.662 Da
  • Monoisotopic mass480.244659 Da
  • ChemSpider ID110221

More details:

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

3-(4-{2-[6-(Dibutylamino)-2-naphthyl]vinyl}-1-pyridiniumyl)-1-propanesulfonate [ACD/IUPAC Name]
3-(4-{2-[6-(Dibutylamino)-2-naphthyl]vinyl}-1-pyridiniumyl)-1-propansulfonat [German] [ACD/IUPAC Name]
3-(4-{2-[6-(Dibutylamino)-2-naphtyl]vinyl}-1-pyridiniumyl)-1-propanesulfonate [French] [ACD/IUPAC Name]
90134-00-2 [RN]
di-4-Anepps
MFCD03453609
Pyridinium, 4-[2-[6-(dibutylamino)-2-naphthalenyl]ethenyl]-1-(3-sulfopropyl)-, inner salt [ACD/Index Name]
1-(3-sulfonatopropyl)-4-(β)(2-(di-n-butylamino)-6-naphthylvinyl)pyridinium βine
3-(4-(2-(6-(Dibutylamino)naphthalen-2-yl)vinyl)pyridin-1-ium-1-yl)propane-1-sulfonate
3-(4-{2-[6-(dibutylamino)naphthalen-2-yl]ethenyl}pyridinium-1-yl)propane-1-sulfonate
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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: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.92
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.02
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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-018  (Modified Grain method)
    Subcooled liquid VP: 5.18E-015 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):  7.759e-005
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2308 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 :   8.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.306E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -12.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6382
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2656
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9008
 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):  6.91E-013 Pa (5.18E-015 mm Hg)
  Log Koa (Koawin est  ): 18.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+006 
       Octanol/air (Koa) model:  6.05E+005 
   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 = 287.4249 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 295.0249 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.793 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.103 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.207E+007
      Log Koc:  7.082 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+011  hours   (6.057E+009 days)
    Half-Life from Model Lake : 1.586E+012  hours   (6.607E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0122          0.634        1000       
   Water     4.3             900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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