Found 49 results

Search term: MF = 'C_{18}H_{12}N_{6}O_{6}'
ChemSpider 2D Image | N,N'-Bis(5-nitro-2-pyridinyl)isophthalamide | C18H12N6O6

N,N'-Bis(5-nitro-2-pyridinyl)isophthalamide

  • Molecular FormulaC18H12N6O6
  • Average mass408.324 Da
  • Monoisotopic mass408.081818 Da
  • ChemSpider ID2856832

More details:

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

1,3-Benzenedicarboxamide, N1,N3-bis(5-nitro-2-pyridinyl)- [ACD/Index Name]
N,N'-Bis(5-nitro-2-pyridinyl)isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(5-nitro-2-pyridinyl)isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(5-nitro-2-pyridinyl)isophthalamide [ACD/IUPAC Name]
N,N'-Bis(5-nitropyridin-2-yl)isophthalamide
1-N,3-N-bis(5-nitropyridin-2-yl)benzene-1,3-dicarboxamide
444936-34-9 [RN]
AC1MUP1B
AGN-PC-0KXIHD
AKOS003308261
More...

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

AK-968/15609277 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 533.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.5±30.1 °C
    Index of Refraction: 1.749
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.62
    ACD/KOC (pH 5.5): 119.74
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.61
    ACD/KOC (pH 7.4): 119.52
    Polar Surface Area: 176 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 87.0±3.0 dyne/cm
    Molar Volume: 257.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 2.62E-013 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):  1.958
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -21.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0542
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6094
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4000
 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):  3.49E-011 Pa (2.62E-013 mm Hg)
  Log Koa (Koawin est  ): 24.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+004 
       Octanol/air (Koa) model:  8.51E+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 =   2.2093 E-12 cm3/molecule-sec
      Half-Life =     4.841 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.097 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    :  6341
      Log Koc:  3.802 

 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 = 1.782 (BCF = 60.49)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+020  hours   (4.213E+018 days)
    Half-Life from Model Lake : 1.103E+021  hours   (4.596E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       1.77e-010       116          1000       
   Water     5.69            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.286           3.89e+004    0          
     Persistence Time: 7.07e+003 hr

    Click to predict properties on the Chemicalize site


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