ChemSpider 2D Image | N-(4-Acetylphenyl)-2-(2-naphthyloxy)acetamide | C20H17NO3

N-(4-Acetylphenyl)-2-(2-naphthyloxy)acetamide

  • Molecular FormulaC20H17NO3
  • Average mass319.354 Da
  • Monoisotopic mass319.120850 Da
  • ChemSpider ID795406

More details:

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

Acetamide, N-(4-acetylphenyl)-2-(2-naphthalenyloxy)- [ACD/Index Name]
N-(4-Acetylphenyl)-2-(2-naphthyloxy)acetamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-2-(2-naphthyloxy)acetamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-2-(2-naphtyloxy)acétamide [French] [ACD/IUPAC Name]
145797-08-6 [RN]
MFCD01025303
N-(4-Acetyl-phenyl)-2-(naphthalen-2-yloxy)-acetamide
N-(4-ACETYLPHENYL)-2-(NAPHTHALEN-2-YLOXY)ACETAMIDE
N-(4-acetylphenyl)-2-naphthalen-2-yloxyacetamide

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

BIM-0045037.P001 [DBID]
CBMicro_045066 [DBID]
ZINC00493258 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 594.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.3±25.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 361.58
    ACD/KOC (pH 5.5): 2359.22
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 361.58
    ACD/KOC (pH 7.4): 2359.20
    Polar Surface Area: 55 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 256.6±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-011  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  6.734
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.499E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -11.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9444
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3419
   Biowin6 (MITI Non-Linear Model):   0.1322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0490
 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):  1.21E-006 Pa (9.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6938 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2089
      Log Koc:  3.320 

 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 = 1.298 (BCF = 19.84)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+010  hours   (1.297E+009 days)
    Half-Life from Model Lake : 3.397E+011  hours   (1.415E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       3.54e-005       1.19         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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