ChemSpider 2D Image | N,N'-Bis(2-methoxyphenyl)terephthalamide | C22H20N2O4

N,N'-Bis(2-methoxyphenyl)terephthalamide

  • Molecular FormulaC22H20N2O4
  • Average mass376.405 Da
  • Monoisotopic mass376.142303 Da
  • ChemSpider ID125331

More details:






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

1,4-Benzenedicarboxamide, N1,N4-bis(2-methoxyphenyl)- [ACD/Index Name]
N,N'-bis(2-methoxyphenyl)benzene-1,4-dicarboxamide
N,N'-Bis(2-méthoxyphényl)téréphtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-methoxyphenyl)terephthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methoxyphenyl)terephthalamide [ACD/IUPAC Name]
1,4-benzenedicarboxamide, N,N'-bis(2-methoxyphenyl)-
1-N,4-N-bis(2-methoxyphenyl)benzene-1,4-dicarboxamide
36360-34-6 [RN]
MFCD00517285
N-(2-methoxyphenyl){4-[N-(2-methoxyphenyl)carbamoyl]phenyl}carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0009835 [DBID]
ZINC00953723 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 444.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.8±27.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.34
    ACD/KOC (pH 5.5): 1155.17
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.33
    ACD/KOC (pH 7.4): 1155.14
    Polar Surface Area: 77 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 295.2±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) =  2.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  617.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.48E-014  (Modified Grain method)
        Subcooled liquid VP: 2.53E-011 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):  35.16
           log Kow used: 2.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.029706 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.54E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.720E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.44  (KowWin est)
      Log Kaw used:  -13.201  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.641
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2525
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1427  (months      )
       Biowin4 (Primary Survey Model) :   3.8698  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3355
       Biowin6 (MITI Non-Linear Model):   0.0799
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2479
     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):  3.37E-009 Pa (2.53E-011 mm Hg)
      Log Koa (Koawin est  ): 15.641
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  889 
           Octanol/air (Koa) model:  1.07E+003 
       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 =  24.9067 E-12 cm3/molecule-sec
          Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.153 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    :  2517
          Log Koc:  3.401 
    
     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 = 1.180 (BCF = 15.14)
           log Kow used: 2.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.376E+011  hours   (3.073E+010 days)
        Half-Life from Model Lake : 8.047E+012  hours   (3.353E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.94  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.84  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       0.000592        10.3         1000       
       Water     15.4            1.44e+003    1000       
       Soil      84.4            2.88e+003    1000       
       Sediment  0.118           1.3e+004     0          
         Persistence Time: 2.31e+003 hr
    
    
    
    
                        

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