ChemSpider 2D Image | N,N'-(5-{[2-(2-Furoyl)hydrazino]carbonyl}-1,3-phenylene)dibenzamide | C26H20N4O5

N,N'-(5-{[2-(2-Furoyl)hydrazino]carbonyl}-1,3-phenylene)dibenzamide

  • Molecular FormulaC26H20N4O5
  • Average mass468.461 Da
  • Monoisotopic mass468.143372 Da
  • ChemSpider ID3779241

More details:

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

2-Furancarboxylic acid, 2-[3,5-bis(benzoylamino)benzoyl]hydrazide [ACD/Index Name]
N,N'-(5-{[2-(2-Furoyl)hydrazino]carbonyl}-1,3-phenylen)dibenzamid [German] [ACD/IUPAC Name]
N,N'-(5-{[2-(2-Furoyl)hydrazino]carbonyl}-1,3-phenylene)dibenzamide [ACD/IUPAC Name]
N,N'-(5-{[2-(2-Furoyl)hydrazino]carbonyl}-1,3-phénylène)dibenzamide [French] [ACD/IUPAC Name]
N,N'-(5-{[2-(furan-2-ylcarbonyl)hydrazinyl]carbonyl}benzene-1,3-diyl)dibenzamide
N-[3-BENZAMIDO-5-[(FURAN-2-CARBONYLAMINO)CARBAMOYL]PHENYL]BENZAMIDE
N-{3-BENZAMIDO-5-[N`-(FURAN-2-CARBONYL)HYDRAZINECARBONYL]PHENYL}BENZAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.30
ACD/KOC (pH 5.5): 437.08
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.18
ACD/KOC (pH 7.4): 435.53
Polar Surface Area: 130 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 338.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  850.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-021  (Modified Grain method)
    Subcooled liquid VP: 1.36E-017 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):  5.07
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -22.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2010
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0995  (months      )
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6698
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3902
 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):  1.81E-015 Pa (1.36E-017 mm Hg)
  Log Koa (Koawin est  ): 25.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+009 
       Octanol/air (Koa) model:  7E+012 
   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 =  84.8016 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.026E+006
      Log Koc:  6.481 

 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 = 1.420 (BCF = 26.3)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+021  hours   (1.093E+020 days)
    Half-Life from Model Lake : 2.862E+022  hours   (1.193E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       5.36e-007       3.03         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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