ChemSpider 2D Image | 6-Amino-4-hydroxy-5-[(E)-(4-nitro-2-sulfophenyl)diazenyl]-2-naphthalenesulfonic acid | C16H12N4O9S2

6-Amino-4-hydroxy-5-[(E)-(4-nitro-2-sulfophenyl)diazenyl]-2-naphthalenesulfonic acid

  • Molecular FormulaC16H12N4O9S2
  • Average mass468.418 Da
  • Monoisotopic mass468.004578 Da
  • ChemSpider ID15498202

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Naphthalenesulfonic acid, 6-amino-4-hydroxy-5-[(E)-2-(4-nitro-2-sulfophenyl)diazenyl]- [ACD/Index Name]
6-Amino-4-hydroxy-5-[(E)-(4-nitro-2-sulfophenyl)diazenyl]-2-naphthalenesulfonic acid [ACD/IUPAC Name]
6-Amino-4-hydroxy-5-[(E)-(4-nitro-2-sulfophenyl)diazenyl]-2-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
Acide 6-amino-4-hydroxy-5-[(E)-(4-nitro-2-sulfophényl)diazényl]-2-naphtalènesulfonique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.782
Molar Refractivity: 104.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -5.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 96.8±7.0 dyne/cm
Molar Volume: 248.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  773.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-023  (Modified Grain method)
    Subcooled liquid VP: 5.75E-020 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):  5.121
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -26.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5878
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8999  (months      )
   Biowin4 (Primary Survey Model) :   2.9853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9967
 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):  7.67E-018 Pa (5.75E-020 mm Hg)
  Log Koa (Koawin est  ): 27.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+011 
       Octanol/air (Koa) model:  5.02E+014 
   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 =  35.7677 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.63E+004
      Log Koc:  4.560 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.791E+025  hours   (1.163E+024 days)
    Half-Life from Model Lake : 3.045E+026  hours   (1.269E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.34e-008       7.18         1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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