ChemSpider 2D Image | N,N'-1,5-Naphthalenediylbis(2-phenoxyacetamide) | C26H22N2O4

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

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID868675

More details:






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

Acetamide, N,N'-1,5-naphthalenediylbis[2-phenoxy- [ACD/Index Name]
N,N'-1,5-Naphtalènediylbis(2-phénoxyacétamide) [French] [ACD/IUPAC Name]
N,N'-1,5-Naphthalenediylbis(2-phenoxyacetamide) [ACD/IUPAC Name]
N,N'-1,5-Naphthalindiylbis(2-phenoxyacetamid) [German] [ACD/IUPAC Name]
2-PHENOXY-N-[5-(2-PHENOXYACETAMIDO)NAPHTHALEN-1-YL]ACETAMIDE
2-Phenoxy-N-[5-(2-phenoxy-acetylamino)-naphthalen-1-yl]-acetamide
2-phenoxy-N-[5-(2-phenoxyacetylamino)naphthyl]acetamide
2-phenoxy-N-[5-[(2-phenoxyacetyl)amino]naphthalen-1-yl]acetamide
2-phenoxy-N-{5-[(2-phenoxyacetyl)amino]-1-naphthyl}acetamide
2-phenoxy-N-{5-[(phenoxyacetyl)amino]-1-naphthyl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/32527046 [DBID]
BAS 01176103 [DBID]
CBDivE_005365 [DBID]
ChemDiv1_024867 [DBID]
ZINC00663337 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 760.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.7±3.0 kJ/mol
    Flash Point: 413.5±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 125.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1178.13
    ACD/KOC (pH 5.5): 5494.87
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1178.13
    ACD/KOC (pH 7.4): 5494.89
    Polar Surface Area: 77 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 326.5±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) =  4.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  688.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  300.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.79E-016  (Modified Grain method)
        Subcooled liquid VP: 3.35E-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):  0.1541
           log Kow used: 4.84 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0071802 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.016E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.84  (KowWin est)
      Log Kaw used:  -13.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.216
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4848
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0761  (months      )
       Biowin4 (Primary Survey Model) :   3.8073  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3174
       Biowin6 (MITI Non-Linear Model):   0.0699
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9822
     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):  4.47E-011 Pa (3.35E-013 mm Hg)
      Log Koa (Koawin est  ): 18.216
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.72E+004 
           Octanol/air (Koa) model:  4.04E+005 
       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 = 123.5080 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.039 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    :  1.137E+006
          Log Koc:  6.056 
    
     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 = 3.027 (BCF = 1064)
           log Kow used: 4.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.174E+012  hours   (4.891E+010 days)
        Half-Life from Model Lake : 1.281E+013  hours   (5.336E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              72.00  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    71.36  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       0.0159          2.08         1000       
       Water     7.84            1.44e+003    1000       
       Soil      75.3            2.88e+003    1000       
       Sediment  16.8            1.3e+004     0          
         Persistence Time: 2.75e+003 hr
    
    
    
    
                        

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