ChemSpider 2D Image | N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]acetamide | C19H17NO2

N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]acetamide

  • Molecular FormulaC19H17NO2
  • Average mass291.344 Da
  • Monoisotopic mass291.125916 Da
  • ChemSpider ID191386

More details:

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

5342-92-7 [RN]
Acetamide, N-[(2-hydroxy-1-naphthalenyl)phenylmethyl]- [ACD/Index Name]
N-[(2-Hydroxy-1-naphthalenyl)phenylmethyl]acetamide
N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]acetamid [German] [ACD/IUPAC Name]
N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]acetamide [ACD/IUPAC Name]
N-[(2-Hydroxy-1-naphtyl)(phényl)méthyl]acétamide [French] [ACD/IUPAC Name]
MFCD00707914
N-((2-HYDROXYNAPHTHALEN-1-YL)-PHENYLMETHYL)ACETAMIDE
N-[(2-hydroxynaphthalen-1-yl)(phenyl)methyl]acetamide
N-[(2-Hydroxynaphthalen-1-yl)-phenylmethyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00556850 [DBID]
ChemDiv2_000305 [DBID]
NSC3678 [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: 568.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 297.9±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 237.21
    ACD/KOC (pH 5.5): 1744.50
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.50
    ACD/KOC (pH 7.4): 1680.44
    Polar Surface Area: 49 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 241.1±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  73.38
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0629
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5291
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  8.05E+003 
   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 = 143.5160 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 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    :  2.284E+005
      Log Koc:  5.359 

 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 = 1.873 (BCF = 74.66)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.131E+011  hours   (2.555E+010 days)
    Half-Life from Model Lake : 6.688E+012  hours   (2.787E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       4.38e-006       1.79         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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