ChemSpider 2D Image | 2-Chloro-N-[4-(2-naphthyloxy)phenyl]benzamide | C23H16ClNO2

2-Chloro-N-[4-(2-naphthyloxy)phenyl]benzamide

  • Molecular FormulaC23H16ClNO2
  • Average mass373.832 Da
  • Monoisotopic mass373.086945 Da
  • ChemSpider ID1024976

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

2-Chlor-N-[4-(2-naphthyloxy)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[4-(2-naphthyloxy)phenyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[4-(2-naphtyloxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[4-(2-naphthalenyloxy)phenyl]- [ACD/Index Name]
2-chloro-N-(4-naphthalen-2-yloxyphenyl)benzamide
2-chloro-N-[4-(naphthalen-2-yloxy)phenyl]benzamide
2-Chloro-N-[4-(naphthalen-2-yloxy)-phenyl]-benzamide
443732-61-4 [RN]
AC1LOAVL
AGN-PC-0K25CG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40762122 [DBID]
ZINC00991707 [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: 481.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±24.6 °C
    Index of Refraction: 1.699
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 5.85
    ACD/BCF (pH 5.5): 16450.47
    ACD/KOC (pH 5.5): 36268.36
    ACD/LogD (pH 7.4): 5.85
    ACD/BCF (pH 7.4): 16450.19
    ACD/KOC (pH 7.4): 36267.72
    Polar Surface Area: 38 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 285.0±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  0.01073
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.6512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0541  (months      )
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0513
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3875
 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):  8.32E-008 Pa (6.24E-010 mm Hg)
  Log Koa (Koawin est  ): 16.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1741 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.035E+005
      Log Koc:  5.015 

 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 = 4.364 (BCF = 2.312e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.865E+008  hours   (2.444E+007 days)
    Half-Life from Model Lake : 6.399E+009  hours   (2.666E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.00781         3.77         1000       
   Water     1.59            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

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