ChemSpider 2D Image | 3-hydroxy-4-(phenylazo)-2-naphthoic acid | C17H12N2O3

3-hydroxy-4-(phenylazo)-2-naphthoic acid

  • Molecular FormulaC17H12N2O3
  • Average mass292.289 Da
  • Monoisotopic mass292.084778 Da
  • ChemSpider ID11200988
  • Double-bond stereo - Double-bond stereo


More details:






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

Brilliant lake red R
2-Naphthalenecarboxylic acid, 3-hydroxy-4- (phenylazo)-
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
3-hydroxy-4-(phenylazo)-2-naphthoic acid
3-Hydroxy-4-[(E)-phenyldiazenyl]-2-naphthoesäure [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-phenyldiazenyl]-2-naphthoic acid [ACD/IUPAC Name]
Acide 3-hydroxy-4-[(E)-phényldiazényl]-2-naphtoïque [French] [ACD/IUPAC Name]
27757-79-5 [RN]
2-Naphthalenecarboxylic acid, 3-hydroxy-4-(phenylazo)-
3-HYDROXY-4-[(E)-2-PHENYLDIAZEN-1-YL]NAPHTHALENE-2-CARBOXYLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 508.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.4±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 4.18
ACD/KOC (pH 5.5): 14.05
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 8.96
Polar Surface Area: 82 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 222.0±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-011  (Modified Grain method)
    Subcooled liquid VP: 7.21E-009 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):  0.08994
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27915 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 :   3.78E-012  atm-m3/mole
   Group Method:   1.12E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -9.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7873
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3201
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4463
 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):  9.61E-007 Pa (7.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  2.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9557 E-12 cm3/molecule-sec
      Half-Life =     1.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3274
      Log Koc:  3.515 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+008  hours   (1.103E+007 days)
    Half-Life from Model Lake : 2.889E+009  hours   (1.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.00238         36.9         1000       
   Water     2.63            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  52              8.1e+003     0          
     Persistence Time: 3.61e+003 hr




                    

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