ChemSpider 2D Image | N-(2-Cyanophenyl)-2-(2-naphthyloxy)acetamide | C19H14N2O2

N-(2-Cyanophenyl)-2-(2-naphthyloxy)acetamide

  • Molecular FormulaC19H14N2O2
  • Average mass302.327 Da
  • Monoisotopic mass302.105530 Da
  • ChemSpider ID638295

More details:






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

Acetamide, N-(2-cyanophenyl)-2-(2-naphthalenyloxy)- [ACD/Index Name]
N-(2-Cyanophenyl)-2-(2-naphthyloxy)acetamide [ACD/IUPAC Name]
N-(2-Cyanophényl)-2-(2-naphtyloxy)acétamide [French] [ACD/IUPAC Name]
N-(2-Cyanphenyl)-2-(2-naphthyloxy)acetamid [German] [ACD/IUPAC Name]
327071-27-2 [RN]
AC1LE5SA
AGN-PC-0JVL3O
ARONIS022905
MFCD01961600
MolPort-001-505-448
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/36581003 [DBID]
ZINC00143601 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 593.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.6±25.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.10
    ACD/KOC (pH 5.5): 1791.30
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.10
    ACD/KOC (pH 7.4): 1791.27
    Polar Surface Area: 62 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 61.5±5.0 dyne/cm
    Molar Volume: 237.1±5.0 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) =  3.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.75E-011  (Modified Grain method)
        Subcooled liquid VP: 8.61E-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):  6.146
           log Kow used: 3.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.50488 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.78E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.369E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.54  (KowWin est)
      Log Kaw used:  -11.138  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.678
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2527
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3363  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6289  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3460
       Biowin6 (MITI Non-Linear Model):   0.1183
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5775
     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):  1.15E-006 Pa (8.61E-009 mm Hg)
      Log Koa (Koawin est  ): 14.678
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.61 
           Octanol/air (Koa) model:  117 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 206.4655 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.622 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    :  4530
          Log Koc:  3.656 
    
     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 = 2.025 (BCF = 105.8)
           log Kow used: 3.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.719E+009  hours   (2.383E+008 days)
        Half-Life from Model Lake : 6.239E+010  hours   (2.6E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.97  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.78  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       0.000199        1.24         1000       
       Water     11.6            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.921           8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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