ChemSpider 2D Image | 3-Hydroxy-4-((4-methyl-2-sulphophenyl)azo)-2-naphthoic acid | C18H14N2O6S

3-Hydroxy-4-((4-methyl-2-sulphophenyl)azo)-2-naphthoic acid

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID14583781
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Naphthalenecarboxylic acid, 3-hydroxy-4-((4-methyl-2-sulfophenyl)azo)-
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazenyl]- [ACD/Index Name]
3-Hydroxy-4-((4-methyl-2-sulphophenyl)azo)-2-naphthoic acid
3-Hydroxy-4-[(E)-(4-methyl-2-sulfophenyl)diazenyl]-2-naphthoesäure [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-(4-methyl-2-sulfophenyl)diazenyl]-2-naphthoic acid [ACD/IUPAC Name]
Acide 3-hydroxy-4-[(E)-(4-méthyl-2-sulfophényl)diazényl]-2-naphtoïque [French] [ACD/IUPAC Name]
16014-23-6 [RN]
3-Hydroxy-4-[(4-methyl-2-sulfophenyl)azo]-2-naphthalenecarboxylic acid, 9CI
3-Hydroxy-4-[(4-methyl-2-sulfophenyl)azo]-2-naphthoic acid
3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 15850 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 254.7±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-017  (Modified Grain method)
    Subcooled liquid VP: 1.18E-014 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):  4.166
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -16.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0873
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3297
 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):  1.57E-012 Pa (1.18E-014 mm Hg)
  Log Koa (Koawin est  ): 19.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+006 
       Octanol/air (Koa) model:  1.31E+007 
   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 =   6.8902 E-12 cm3/molecule-sec
      Half-Life =     1.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.628 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    :  386.3
      Log Koc:  2.587 

 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: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.902E+014  hours   (2.459E+013 days)
    Half-Life from Model Lake : 6.438E+015  hours   (2.683E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0021          37.2         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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