ChemSpider 2D Image | N,N'-(Oxydi-4,1-phenylene)bis(4-aminobenzamide) | C26H22N4O3

N,N'-(Oxydi-4,1-phenylene)bis(4-aminobenzamide)

  • Molecular FormulaC26H22N4O3
  • Average mass438.478 Da
  • Monoisotopic mass438.169189 Da
  • ChemSpider ID939724

More details:

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

4-AMINO-N-{4-[4-(4-AMINOBENZAMIDO)PHENOXY]PHENYL}BENZAMIDE
Benzamide, N,N'-(oxydi-4,1-phenylene)bis[4-amino- [ACD/Index Name]
N,N'-(Oxydi-4,1-phenylen)bis(4-aminobenzamid) [German] [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phenylene)bis(4-aminobenzamide) [ACD/IUPAC Name]
N,N'-(Oxydi-4,1-phénylène)bis(4-aminobenzamide) [French] [ACD/IUPAC Name]
24356-05-6 [RN]
4-amino-N-(4-{4-[(4-aminobenzoyl)amino]phenoxy}phenyl)benzamide
4-amino-N-[4-[4-[(4-aminobenzoyl)amino]phenoxy]phenyl]benzamide
AC1LL1VQ
AGN-PC-0K0K0S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/34359023 [DBID]
BAS 00268636 [DBID]
ZINC00827834 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 566.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±30.1 °C
    Index of Refraction: 1.742
    Molar Refractivity: 130.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.48
    ACD/KOC (pH 5.5): 753.73
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.60
    ACD/KOC (pH 7.4): 754.99
    Polar Surface Area: 119 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 322.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-018  (Modified Grain method)
    Subcooled liquid VP: 6.7E-015 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):  1.401
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.678E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -19.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.6454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7937  (months      )
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2042
 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):  8.93E-013 Pa (6.7E-015 mm Hg)
  Log Koa (Koawin est  ): 22.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+006 
       Octanol/air (Koa) model:  2.13E+010 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  1.941E+005
      Log Koc:  5.288 

 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 = 2.094 (BCF = 124.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+018  hours   (4.257E+016 days)
    Half-Life from Model Lake : 1.115E+019  hours   (4.644E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.1e-006        1.28         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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