ChemSpider 2D Image | N,N'-Bis[4-(4-pyridinylmethyl)phenyl]isophthalamide | C32H26N4O2

N,N'-Bis[4-(4-pyridinylmethyl)phenyl]isophthalamide

  • Molecular FormulaC32H26N4O2
  • Average mass498.574 Da
  • Monoisotopic mass498.205566 Da
  • ChemSpider ID939344

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

1,3-Benzenedicarboxamide, N1,N3-bis[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
N,N'-Bis[4-(4-pyridinylméthyl)phényl]isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis[4-(4-pyridinylmethyl)phenyl]isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis[4-(4-pyridinylmethyl)phenyl]isophthalamide [ACD/IUPAC Name]
N,N'-bis[4-(pyridin-4-ylmethyl)phenyl]benzene-1,3-dicarboxamide
1,3-benzenedicarboxamide, N,N'-bis[4-(4-pyridinylmethyl)phenyl]-
1-N,3-N-bis[4-(pyridin-4-ylmethyl)phenyl]benzene-1,3-dicarboxamide
MFCD00738236
N,N'-Bis-(4-pyridin-4-ylmethyl-phenyl)-isophthalamide
N,N'-bis[4-(pyridin-4-ylmethyl)phenyl]isophthalamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00728392 [DBID]
BIM-0007816.P001 [DBID]
CBMicro_007816 [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: 611.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.5±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 150.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 162.25
    ACD/KOC (pH 5.5): 715.12
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1368.27
    ACD/KOC (pH 7.4): 6030.57
    Polar Surface Area: 84 Å2
    Polarizability: 59.5±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 392.4±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-019  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.2709
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4373e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -18.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.3077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5319
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1697
 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):  2.4E-013 Pa (1.8E-015 mm Hg)
  Log Koa (Koawin est  ): 24.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+007 
       Octanol/air (Koa) model:  3.48E+011 
   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 =  35.5816 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.607 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    :  2.221E+007
      Log Koc:  7.346 

 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 = 3.566 (BCF = 3680)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+017  hours   (9.124E+015 days)
    Half-Life from Model Lake : 2.389E+018  hours   (9.954E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       1.06e-005       7.21         1000       
   Water     1.9             4.32e+003    1000       
   Soil      69.9            8.64e+003    1000       
   Sediment  28.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

    Click to predict properties on the Chemicalize site


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