ChemSpider 2D Image | 8-[(E)-(4-Acetamidophenyl)diazenyl]-5-diazonio-2-naphthalenesulfonate | C18H13N5O4S

8-[(E)-(4-Acetamidophenyl)diazenyl]-5-diazonio-2-naphthalenesulfonate

  • Molecular FormulaC18H13N5O4S
  • Average mass395.392 Da
  • Monoisotopic mass395.068817 Da
  • ChemSpider ID104664

More details:






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

1-Naphthalenediazonium, 4-[(E)-2-[4-(acetylamino)phenyl]diazenyl]-6-sulfo-, inner salt [ACD/Index Name]
1-Naphthalenediazonium, 4-[2-[4-(acetylamino)phenyl]diazenyl]-6-sulfo-, inner salt
71393-88-9 [RN]
8-[(E)-(4-Acétamidophényl)diazényl]-5-diazonio-2-naphtalènesulfonate [French] [ACD/IUPAC Name]
8-[(E)-(4-Acetamidophenyl)diazenyl]-5-diazonio-2-naphthalenesulfonate [ACD/IUPAC Name]
8-[(E)-(4-Acetamidophenyl)diazenyl]-5-diazonio-2-naphthalinsulfonat [German] [ACD/IUPAC Name]
1-Naphthalenediazonium, 4-((4-(acetylamino)phenyl)azo)-6-sulfo-, hydroxide, inner salt
1-Naphthalenediazonium, 4-((4-(acetylamino)phenyl)azo)-6-sulfo-, inner salt
1-Naphthalenediazonium, 4-[[4-(acetylamino)phenyl]azo]-6-sulfo-, inner salt
5-(DIAZYN-1-IUM-1-YL)-8-[2-(4-ACETAMIDOPHENYL)DIAZEN-1-YL]NAPHTHALENE-2-SULFONATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 148 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  830.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-025  (Modified Grain method)
    Subcooled liquid VP: 4.85E-021 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):  0.514
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6596.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.610E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -17.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0696
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9759  (months      )
   Biowin4 (Primary Survey Model) :   3.3417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4569
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7626
 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):  6.47E-019 Pa (4.85E-021 mm Hg)
  Log Koa (Koawin est  ): 19.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+012 
       Octanol/air (Koa) model:  3.01E+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 =  15.4628 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  601.9
      Log Koc:  2.780 

 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: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+016  hours   (6.102E+014 days)
    Half-Life from Model Lake : 1.598E+017  hours   (6.656E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.353           16.6         1000       
   Water     35.8            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0977          1.3e+004     0          
     Persistence Time: 1.15e+003 hr




                    

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