ChemSpider 2D Image | 3-Hydroxy-4-(1-naphthyldiazenyl)-2,7-naphthalenedisulfonic acid | C20H14N2O7S2

3-Hydroxy-4-(1-naphthyldiazenyl)-2,7-naphthalenedisulfonic acid

  • Molecular FormulaC20H14N2O7S2
  • Average mass458.464 Da
  • Monoisotopic mass458.024231 Da
  • ChemSpider ID16009346

  • Double-bond stereo - Double-bond stereo

More details:

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

2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[(E)-2-(1-naphthalenyl)diazenyl]- [ACD/Index Name]
3-Hydroxy-4-(1-naphthyldiazenyl)-2,7-naphthalenedisulfonic acid [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-1-naphthyldiazenyl]-2,7-naphthalenedisulfonic acid [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-1-naphthyldiazenyl]-2,7-naphthalindisulfonsäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-4-[(E)-1-naphtyldiazényl]-2,7-naphtalènedisulfonique [French] [ACD/IUPAC Name]
5858-33-3 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): -3.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 282.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-022  (Modified Grain method)
    Subcooled liquid VP: 4.92E-019 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):  0.9047
       log Kow used: 2.58 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -21.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0443
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2265  (months      )
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4988
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8866
 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):  6.56E-017 Pa (4.92E-019 mm Hg)
  Log Koa (Koawin est  ): 24.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E+010 
       Octanol/air (Koa) model:  7.18E+011 
   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 =   9.7739 E-12 cm3/molecule-sec
      Half-Life =     1.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.132 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    :  2.158E+005
      Log Koc:  5.334 

 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: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.942E+020  hours   (1.643E+019 days)
    Half-Life from Model Lake : 4.301E+021  hours   (1.792E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       8.78e-005       26.3         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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