ChemSpider 2D Image | N-[2-(2-Acetamidophenyl)ethyl]-1-hydroxy-2-naphthamide | C21H20N2O3

N-[2-(2-Acetamidophenyl)ethyl]-1-hydroxy-2-naphthamide

  • Molecular FormulaC21H20N2O3
  • Average mass348.395 Da
  • Monoisotopic mass348.147400 Da
  • ChemSpider ID20043

More details:

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

226-055-2 [EINECS]
2-Naphthalenecarboxamide, N-[2-[2-(acetylamino)phenyl]ethyl]-1-hydroxy- [ACD/Index Name]
5254-41-1 [RN]
N-[2-(2-Acétamidophényl)éthyl]-1-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-[2-(2-Acetamidophenyl)ethyl]-1-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
N-[2-(2-Acetamidophenyl)ethyl]-1-hydroxy-2-naphthamide [ACD/IUPAC Name]
N-[2-[2-(Acetylamino)phenyl]ethyl]-1-hydroxy-2-naphthalenecarboxamide
[5254-41-1] [RN]
1-Hydroxy-2-(β-(2'-acetamidophenyl)-ethyl)-naphthamide
2-Naphthalenecarboxamide, N-(2-(2-(acetylamino)phenyl)ethyl)-1-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2899318 [DBID]
CCRIS 4693 [DBID]
ZINC00058128 [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: 676.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 362.8±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 636.53
    ACD/KOC (pH 5.5): 3534.81
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 562.07
    ACD/KOC (pH 7.4): 3121.29
    Polar Surface Area: 78 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 272.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-015  (Modified Grain method)
    Subcooled liquid VP: 9.98E-013 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):  28.96
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1725
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3486
 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):  1.33E-010 Pa (9.98E-013 mm Hg)
  Log Koa (Koawin est  ): 15.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+004 
       Octanol/air (Koa) model:  1.31E+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 =  72.6569 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 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    :  2.447E+004
      Log Koc:  4.389 

 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 = 1.933 (BCF = 85.63)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.032E+010  hours   (3.763E+009 days)
    Half-Life from Model Lake : 9.853E+011  hours   (4.105E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0681          3.53         1000       
   Water     14.6            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.878           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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