ChemSpider 2D Image | Naphthol AS-LC | C19H16ClNO4

Naphthol AS-LC

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID70345

More details:

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

224-270-6 [EINECS]
2-Naphthalenecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy- [ACD/Index Name]
4273-92-1 [RN]
MFCD00043903 [MDL number]
N-(4-Chlor-2,5-dimethoxyphenyl)-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-3-hydroxy-2-naphthamide [ACD/IUPAC Name]
Naphthol AS-LC

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

C.I. 37555 [DBID]
NCIOpen2_008694 [DBID]
NSC 50688 [DBID]
NSC 73118 [DBID]
NSC50688 [DBID]
NSC73118 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 479.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 244.0±28.7 °C
    Index of Refraction: 1.682
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 7965.98
    ACD/KOC (pH 5.5): 21573.97
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7212.81
    ACD/KOC (pH 7.4): 19534.21
    Polar Surface Area: 68 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 260.8±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) =  4.72
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  550.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.68E-013  (Modified Grain method)
        Subcooled liquid VP: 1.45E-010 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):  1.985
           log Kow used: 4.72 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.5848 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.05E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.821E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.72  (KowWin est)
      Log Kaw used:  -11.781  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.501
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9846
       Biowin2 (Non-Linear Model)     :   0.9822
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0878  (months      )
       Biowin4 (Primary Survey Model) :   3.5655  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3018
       Biowin6 (MITI Non-Linear Model):   0.0473
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6199
     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):  1.93E-008 Pa (1.45E-010 mm Hg)
      Log Koa (Koawin est  ): 16.501
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  155 
           Octanol/air (Koa) model:  7.78E+003 
       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 =  82.3122 E-12 cm3/molecule-sec
          Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.559 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    :  5700
          Log Koc:  3.756 
     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 = 2.931 (BCF = 853.1)
           log Kow used: 4.72 (estimated)
     Volatilization from Water:
        Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.735E+010  hours   (1.139E+009 days)
        Half-Life from Model Lake : 2.983E+011  hours   (1.243E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              66.90  percent
        Total biodegradation:        0.60  percent
        Total sludge adsorption:    66.29  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       0.0016          3.12         1000       
       Water     7.19            1.44e+003    1000       
       Soil      81              2.88e+003    1000       
       Sediment  11.8            1.3e+004     0          
         Persistence Time: 3.19e+003 hr

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