ChemSpider 2D Image | 4'-Chloro-3-hydroxy-2-naphthanilide | C17H12ClNO2

4'-Chloro-3-hydroxy-2-naphthanilide

  • Molecular FormulaC17H12ClNO2
  • Average mass297.736 Da
  • Monoisotopic mass297.055664 Da
  • ChemSpider ID60086

More details:






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

202-189-7 [EINECS]
2-Naphthalenecarboxamide, N-(4-chlorophenyl)-3-hydroxy- [ACD/Index Name]
4'-Chloro-3-hydroxy-2-naphthanilide
92-78-4 [RN]
N-(4-Chlorophényl)-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(4-chlorophenyl)-3-hydroxy-2-naphthalenecarboxamide
N-(4-Chlorophenyl)-3-hydroxy-2-naphthamide [ACD/IUPAC Name]
N-(4-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide
N-(4-Chlorphenyl)-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
[92-78-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8V561WAE43 [DBID]
MFCD00021639 [DBID]
AIDS096800 [DBID]
AIDS-096800 [DBID]
BIM-0013553.P001 [DBID]
C.I. 37510 [DBID]
CBMicro_013654 [DBID]
NSC 50684 [DBID]
NSC50684 [DBID]
UNII:8V561WAE43 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 416.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 205.7±24.6 °C
Index of Refraction: 1.736
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5642.93
ACD/KOC (pH 5.5): 16856.71
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5164.67
ACD/KOC (pH 7.4): 15428.04
Polar Surface Area: 49 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 212.8±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  2.052
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.518E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7493
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1056
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0076
 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):  3.95E-007 Pa (2.96E-009 mm Hg)
  Log Koa (Koawin est  ): 14.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6 
       Octanol/air (Koa) model:  68.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6939 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+004
      Log Koc:  4.033 

 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 = 3.240 (BCF = 1739)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.709E+007  hours   (3.629E+006 days)
    Half-Life from Model Lake : 9.501E+008  hours   (3.959E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0229          5.16         1000       
   Water     8               900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  23.7            8.1e+003     0          
     Persistence Time: 2.16e+003 hr




                    

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