ChemSpider 2D Image | MFCD00490650 | C20H18N4O2

MFCD00490650

  • Molecular FormulaC20H18N4O2
  • Average mass346.383 Da
  • Monoisotopic mass346.142975 Da
  • ChemSpider ID628582

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

1,3-Benzenedicarboxamide, N1,N3-bis(6-methyl-2-pyridinyl)- [ACD/Index Name]
MFCD00490650
N,N'-Bis(6-méthyl-2-pyridinyl)isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(6-methyl-2-pyridinyl)isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(6-methyl-2-pyridinyl)isophthalamide [ACD/IUPAC Name]
N,N'-bis(6-methylpyridin-2-yl)benzene-1,3-dicarboxamide
N,N'-Bis-(6-methyl-pyridin-2-yl)-isophthalamide
1,3-benzenedicarboxamide, N,N'-bis(6-methyl-2-pyridinyl)-
130760-57-5 [RN]
1-N,3-N-bis(6-methylpyridin-2-yl)benzene-1,3-dicarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00449300 [DBID]
ZINC00121382 [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: 424.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.8±28.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.58
    ACD/KOC (pH 5.5): 428.75
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.04
    ACD/KOC (pH 7.4): 434.67
    Polar Surface Area: 84 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 266.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.61E-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):  11.01
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -16.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.7942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0330
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7154
 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):  7.48E-009 Pa (5.61E-011 mm Hg)
  Log Koa (Koawin est  ): 19.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  401 
       Octanol/air (Koa) model:  1.17E+007 
   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 =  14.1942 E-12 cm3/molecule-sec
      Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.043 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    :  1.251E+004
      Log Koc:  4.097 

 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 = 1.799 (BCF = 63.01)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+015  hours   (4.957E+013 days)
    Half-Life from Model Lake : 1.298E+016  hours   (5.407E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       4.99e-008       18.1         1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

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