ChemSpider 2D Image | 4'-Chloro-3-Hydroxy-2'-Methyl-2-Naphthanilide | C18H14ClNO2

4'-Chloro-3-Hydroxy-2'-Methyl-2-Naphthanilide

  • Molecular FormulaC18H14ClNO2
  • Average mass311.762 Da
  • Monoisotopic mass311.071320 Da
  • ChemSpider ID60084

More details:

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

202-187-6 [EINECS]
2-Naphthalenecarboxamide, N-(4-chloro-2-methylphenyl)-3-hydroxy- [ACD/Index Name]
4'-Chloro-3-Hydroxy-2'-Methyl-2-Naphthanilide
92-76-2 [RN]
N-(4-Chlor-2-methylphenyl)-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-méthylphényl)-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-3-hydroxy-2-naphthalenecarboxamide
N-(4-Chloro-2-methylphenyl)-3-hydroxy-2-naphthamide [ACD/IUPAC Name]
N-(4-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
(2,2-diethoxyethylthio)methylbenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00021638 [DBID]
C.I. 37525 [DBID]
NCIOpen2_007776 [DBID]
NSC 50686 [DBID]
NSC50686 [DBID]
NSC59807 [DBID]
ZINC00057431 [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: 426.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 211.5±28.7 °C
    Index of Refraction: 1.718
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 9037.48
    ACD/KOC (pH 5.5): 23614.64
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8273.79
    ACD/KOC (pH 7.4): 21619.16
    Polar Surface Area: 49 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 229.1±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  1.753
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7973
   Biowin2 (Non-Linear Model)     :   0.6777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2309  (months      )
   Biowin4 (Primary Survey Model) :   3.4092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0971
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2840
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6487 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.785E+004
      Log Koc:  4.252 

 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 = 3.228 (BCF = 1690)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.076E+007  hours   (3.365E+006 days)
    Half-Life from Model Lake : 8.811E+008  hours   (3.671E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0275          5.07         1000       
   Water     6.45            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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