ChemSpider 2D Image | N,N'-{5-[(2-Isonicotinoylhydrazino)carbonyl]-1,3-phenylene}bis(2,2-dimethylpropanamide) | C23H29N5O4

N,N'-{5-[(2-Isonicotinoylhydrazino)carbonyl]-1,3-phenylene}bis(2,2-dimethylpropanamide)

  • Molecular FormulaC23H29N5O4
  • Average mass439.508 Da
  • Monoisotopic mass439.221954 Da
  • ChemSpider ID942172

More details:

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

4-Pyridinecarboxylic acid, 2-[3,5-bis[(2,2-dimethyl-1-oxopropyl)amino]benzoyl]hydrazide [ACD/Index Name]
N,N'-{5-[(2-Isonicotinoylhydrazino)carbonyl]-1,3-phenylen}bis(2,2-dimethylpropanamid) [German] [ACD/IUPAC Name]
N,N'-{5-[(2-Isonicotinoylhydrazino)carbonyl]-1,3-phenylene}bis(2,2-dimethylpropanamide) [ACD/IUPAC Name]
N,N'-{5-[(2-Isonicotinoylhydrazino)carbonyl]-1,3-phénylène}bis(2,2-diméthylpropanamide) [French] [ACD/IUPAC Name]
N,N'-(5-{[2-(pyridin-4-ylcarbonyl)hydrazinyl]carbonyl}benzene-1,3-diyl)bis(2,2-dimethylpropanamide)
N-{3-(2,2-Dimethyl-propionylamino)-5-[N'-(pyridine-4-carbonyl)-hydrazinocarbonyl]-phenyl}-2,2-dimethyl-propionamide

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

BAS 00762940 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 765.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 416.4±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 122.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.42
ACD/KOC (pH 5.5): 300.98
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.31
ACD/KOC (pH 7.4): 299.26
Polar Surface Area: 129 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 356.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-019  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  36.28
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.420E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -23.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4362
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4811  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5534
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4725
 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):  1.84E-013 Pa (1.38E-015 mm Hg)
  Log Koa (Koawin est  ): 25.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+007 
       Octanol/air (Koa) model:  6.34E+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 =  47.8470 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.683 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    :  4751
      Log Koc:  3.677 

 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 = 0.814 (BCF = 6.522)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+022  hours   (5.785E+020 days)
    Half-Life from Model Lake : 1.515E+023  hours   (6.311E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       7.98e-010       5.36         1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement