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]
N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
Naphthol AS-LC
[4273-92-1]
More...

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

C.I. 37555 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_008694 [DBID]
NSC 50688 [DBID]
NSC 73118 [DBID]
NSC50688 [DBID]
NSC73118 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29498]
    • Safety:

      20/21/22 Novochemy [NC-29498]
      20/21/36/37/39 Novochemy [NC-29498]
      GHS07; GHS09 Novochemy [NC-29498]
      H332; H403 Novochemy [NC-29498]
      P301+P310; P337+P313 Novochemy [NC-29498]
      Warning Novochemy [NC-29498]
      Xn Novochemy [NC-29498]

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

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:
       Phenols

 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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