ChemSpider 2D Image | 5-Amino-N,N'-bis(2-methoxyphenyl)isophthalamide | C22H21N3O4

5-Amino-N,N'-bis(2-methoxyphenyl)isophthalamide

  • Molecular FormulaC22H21N3O4
  • Average mass391.420 Da
  • Monoisotopic mass391.153198 Da
  • ChemSpider ID1024413

More details:

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

1,3-Benzenedicarboxamide, 5-amino-N1,N3-bis(2-methoxyphenyl)- [ACD/Index Name]
5-Amino-N,N'-bis(2-méthoxyphényl)isophtalamide [French] [ACD/IUPAC Name]
5-Amino-N,N'-bis(2-methoxyphenyl)isophthalamid [German] [ACD/IUPAC Name]
5-Amino-N,N'-bis(2-methoxyphenyl)isophthalamide [ACD/IUPAC Name]
1,3-benzenedicarboxamide, 5-amino-N,N'-bis(2-methoxyphenyl)-
330836-77-6 [RN]
5-AMINO-1-N,3-N-BIS(2-METHOXYPHENYL)BENZENE-1,3-DICARBOXAMIDE
5-amino-N,N'-bis(2-methoxyphenyl)benzene-1,3-dicarboxamide
5-Amino-N,N'-bis-(2-methoxy-phenyl)-isophthalamide
5-amino-N1,N3-bis(2-methoxyphenyl)isophthalamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12392108 [DBID]
ZINC00990776 [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: 501.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.02
    ACD/KOC (pH 5.5): 522.43
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.07
    ACD/KOC (pH 7.4): 522.97
    Polar Surface Area: 103 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 297.5±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  172.5
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019308 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -16.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0116
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9746  (months      )
   Biowin4 (Primary Survey Model) :   3.7397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1249
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4303
 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):  2.53E-010 Pa (1.9E-012 mm Hg)
  Log Koa (Koawin est  ): 18.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  3.66E+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 =  43.2824 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.965 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    :  4077
      Log Koc:  3.610 

 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 = 0.474 (BCF = 2.979)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+015  hours   (8.889E+013 days)
    Half-Life from Model Lake : 2.327E+016  hours   (9.697E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.82e-006       5.93         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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