ChemSpider 2D Image | Naphthol AS | C17H13NO2

Naphthol AS

  • Molecular FormulaC17H13NO2
  • Average mass263.291 Da
  • Monoisotopic mass263.094635 Da
  • ChemSpider ID60085

More details:

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

202-188-1 [EINECS]
2-Hydroxy-3-naphthoic acid anilide
2-Naphthalenecarboxamide, 3-hydroxy-N-phenyl- [ACD/Index Name]
3-Hydroxy-N-phényl-2-naphtamide [French] [ACD/IUPAC Name]
3-Hydroxy-N-phenyl-2-naphthamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-phenyl-2-naphthamide [ACD/IUPAC Name]
92-77-3 [RN]

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

MFCD00004096 [DBID]
1842678 [DBID]
229350_SIAL [DBID]
AIDS020073 [DBID]
AIDS-020073 [DBID]
C.I. 37505 [DBID]
NSC 45173 [DBID]
NSC45173 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 391.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 190.7±23.2 °C
    Index of Refraction: 1.735
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1567.33
    ACD/KOC (pH 5.5): 6706.47
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 658.16
    ACD/KOC (pH 7.4): 2816.21
    Polar Surface Area: 49 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 200.9±3.0 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) =  4.47
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  484.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.75E-011  (Modified Grain method)
        MP  (exp database):  247-250 deg C
        Subcooled liquid VP: 9.63E-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):  11.48
           log Kow used: 4.47 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25.909 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.56E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.132E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.47  (KowWin est)
      Log Kaw used:  -9.195  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.665
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0762
       Biowin2 (Non-Linear Model)     :   0.9907
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6415  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7179  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2101
       Biowin6 (MITI Non-Linear Model):   0.0847
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4826
     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):  1.28E-006 Pa (9.63E-009 mm Hg)
      Log Koa (Koawin est  ): 13.665
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.34 
           Octanol/air (Koa) model:  11.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.988 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.999 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  58.4852 E-12 cm3/molecule-sec
          Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.195 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6666
          Log Koc:  3.824 
     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 = 2.744 (BCF = 554.6)
           log Kow used: 4.47 (estimated)
     Volatilization from Water:
        Henry LC:  1.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.09E+007  hours   (2.537E+006 days)
        Half-Life from Model Lake : 6.644E+008  hours   (2.768E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              54.44  percent
        Total biodegradation:        0.51  percent
        Total sludge adsorption:    53.93  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       0.0321          4.39         1000       
       Water     11.1            900          1000       
       Soil      81.1            1.8e+003     1000       
       Sediment  7.78            8.1e+003     0          
         Persistence Time: 1.75e+003 hr

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