ChemSpider 2D Image | N,N'-1,5-Naphthalenediylbis(2-phenylacetamide) | C26H22N2O2

N,N'-1,5-Naphthalenediylbis(2-phenylacetamide)

  • Molecular FormulaC26H22N2O2
  • Average mass394.465 Da
  • Monoisotopic mass394.168121 Da
  • ChemSpider ID1110434

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

2-PHENYL-N-[5-(2-PHENYLACETAMIDO)NAPHTHALEN-1-YL]ACETAMIDE
Benzeneacetamide, N,N'-1,5-naphthalenediylbis- [ACD/Index Name]
N,N'-1,5-Naphtalènediylbis(2-phénylacétamide) [French] [ACD/IUPAC Name]
N,N'-1,5-Naphthalenediylbis(2-phenylacetamide) [ACD/IUPAC Name]
N,N'-1,5-Naphthalindiylbis(2-phenylacetamid) [German] [ACD/IUPAC Name]
2-Phenyl-N-(5-phenylacetylamino-naphthalen-1-yl)-acetamide
2-phenyl-N-[5-(2-phenylacetylamino)naphthyl]acetamide
2-phenyl-N-[5-[(2-phenylacetyl)amino]naphthalen-1-yl]acetamide
2-phenyl-N-{5-[(2-phenylacetyl)amino]-1-naphthyl}acetamide
433326-56-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01155492 [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: 728.5±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.4±3.0 kJ/mol
    Flash Point: 245.9±31.1 °C
    Index of Refraction: 1.710
    Molar Refractivity: 121.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1154.86
    ACD/KOC (pH 5.5): 5416.96
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1154.88
    ACD/KOC (pH 7.4): 5417.06
    Polar Surface Area: 58 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 311.1±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-015  (Modified Grain method)
    Subcooled liquid VP: 1.47E-012 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):  0.2647
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.334E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -12.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3456
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1133  (months      )
   Biowin4 (Primary Survey Model) :   3.5622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1881
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6338
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 17.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  5.31E+004 
   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 =  83.0450 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.458E+006
      Log Koc:  6.810 

 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 = 2.994 (BCF = 987.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+011  hours   (6.796E+009 days)
    Half-Life from Model Lake : 1.779E+012  hours   (7.413E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.023           3.09         1000       
   Water     7.98            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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