ChemSpider 2D Image | 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID | C17H12N2O3

2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID

  • Molecular FormulaC17H12N2O3
  • Average mass292.289 Da
  • Monoisotopic mass292.084778 Da
  • ChemSpider ID13755948

  • Double-bond stereo - Double-bond stereo

More details:

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

2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
2-(4-Hydroxy-naphthalen-1-ylazo)-benzoic acid
2-[(E)-(4-Hydroxy-1-naphthyl)diazenyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(E)-(4-Hydroxy-1-naphthyl)diazenyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[(E)-(4-hydroxy-1-naphtyl)diazényl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(E)-2-(4-hydroxy-1-naphthalenyl)diazenyl]- [ACD/Index Name]
2-[(E)-(4-HYDROXYNAPHTHALEN-1-YL)DIAZENYL]BENZOIC ACID
2-[(E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid
NAB

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.7±25.9 °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: 4.95
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 18.32
ACD/KOC (pH 5.5): 70.61
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 6.71
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) =  4.35

 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):  3.72
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-015  atm-m3/mole
   Group Method:   1.12E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.695E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -12.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6592
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4207  (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):  0.2281
 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  ): 17.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  4.47E+004 
   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 =  18.2482 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.034 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.937E+011  hours   (3.724E+010 days)
    Half-Life from Model Lake :  9.75E+012  hours   (4.062E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       1.33e-006       14.1         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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