ChemSpider 2D Image | N,N'-Bis(2-methoxyphenyl)malonamide | C17H18N2O4

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

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID597316

More details:






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

N,N'-Bis(2-methoxyphenyl)malonamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methoxyphenyl)malonamide [ACD/IUPAC Name]
N,N'-Bis-(2-methoxy-phenyl)-malonamide
N,N'-Bis(2-méthoxyphényl)malonamide [French] [ACD/IUPAC Name]
Propanediamide, N1,N3-bis(2-methoxyphenyl)- [ACD/Index Name]
[7056-72-6] [RN]
7056-72-6 [RN]
95%
MFCD00400047 [MDL number]
N-(2-methoxyphenyl)-N'-(2-methoxyphenyl)propane-1,3-diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1973/0083008 [DBID]
Enamine_005074 [DBID]
ZINC00052535 [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: 544.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.2±25.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.11
    ACD/KOC (pH 5.5): 265.09
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 10.77
    ACD/KOC (pH 7.4): 166.82
    Polar Surface Area: 77 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 248.0±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) =  1.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  545.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
        Subcooled liquid VP: 1.93E-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):  674
           log Kow used: 1.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  24.263 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.87E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.689E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.38  (KowWin est)
      Log Kaw used:  -12.931  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.311
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2820
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2799  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9593  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5367
       Biowin6 (MITI Non-Linear Model):   0.3313
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8402
     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):  2.57E-007 Pa (1.93E-009 mm Hg)
      Log Koa (Koawin est  ): 14.311
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  11.7 
           Octanol/air (Koa) model:  50.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.6829 E-12 cm3/molecule-sec
          Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.200 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  721.5
          Log Koc:  2.858 
    
     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 = 0.361 (BCF = 2.294)
           log Kow used: 1.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.617E+011  hours   (1.507E+010 days)
        Half-Life from Model Lake : 3.946E+012  hours   (1.644E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       2.43e-005       10.4         1000       
       Water     35.1            900          1000       
       Soil      64.8            1.8e+003     1000       
       Sediment  0.0836          8.1e+003     0          
         Persistence Time: 1.15e+003 hr
    
    
    
    
                        

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