ChemSpider 2D Image | 1-(2-Hydroxy-4-sulfo-6-nitro-1-naphthylazo)-2-naphthol | C20H13N3O7S

1-(2-Hydroxy-4-sulfo-6-nitro-1-naphthylazo)-2-naphthol

  • Molecular FormulaC20H13N3O7S
  • Average mass439.398 Da
  • Monoisotopic mass439.047424 Da
  • ChemSpider ID10660829

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2-Hydroxy-4-sulfo-6-nitro-1-naphthylazo)-2-naphthol
16279-54-2 [RN]
1-Naphthalenesulfonic acid, 3-hydroxy-4-((2-hydroxy-1-naphthalenyl)azo)-7-nitro-
1-Naphthalenesulfonic acid, 3-hydroxy-4-[(E)-2-(2-hydroxy-1-naphthalenyl)diazenyl]-7-nitro- [ACD/Index Name]
3-Hydroxy-4-((2-hydroxynaphthyl)azo)-7-nitronaphthalene-1-sulphonic acid
3-Hydroxy-4-[(E)-(2-hydroxy-1-naphthyl)diazenyl]-7-nitro-1-naphthalenesulfonic acid [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-(2-hydroxy-1-naphthyl)diazenyl]-7-nitro-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-4-[(E)-(2-hydroxy-1-naphtyl)diazényl]-7-nitro-1-naphtalènesulfonique [French] [ACD/IUPAC Name]
1-Naphthalenesulfonic acid, 3-hydroxy-4-[(2-hydroxy-1-naphthalenyl)azo]-7-nitro-

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: 1.748
Molar Refractivity: 108.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 76.7±7.0 dyne/cm
Molar Volume: 267.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-020  (Modified Grain method)
    Subcooled liquid VP: 8.1E-017 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):  0.0701
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1414.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.643E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -21.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0007
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0132  (months      )
   Biowin4 (Primary Survey Model) :   3.1536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5958
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5477
 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):  1.08E-014 Pa (8.1E-017 mm Hg)
  Log Koa (Koawin est  ): 25.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+008 
       Octanol/air (Koa) model:  7.78E+012 
   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 =  18.1856 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.058 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    :  5.766E+004
      Log Koc:  4.761 

 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: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.383E+020  hours   (1.826E+019 days)
    Half-Life from Model Lake : 4.782E+021  hours   (1.992E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       3.5e-007        14.1         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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