ChemSpider 2D Image | N'-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]isonicotinohydrazide | C17H16N4O4

N'-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]isonicotinohydrazide

  • Molecular FormulaC17H16N4O4
  • Average mass340.333 Da
  • Monoisotopic mass340.117157 Da
  • ChemSpider ID3563188

More details:

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

4-Pyridinecarboxylic acid, 2-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]hydrazide [ACD/Index Name]
N'-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]isonicotinohydrazide [ACD/IUPAC Name]
N'-[1-(4-Méthoxyphényl)-2,5-dioxo-3-pyrrolidinyl]isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-[1-(4-Methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]isonicotinohydrazide
367928-88-9 [RN]
Isonicotinic acid N'-[1-(4-methoxy-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-hydrazide
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
N-{[1-(4-methoxyphenyl)-2,5-dioxoazolidin-3-yl]amino}-4-pyridylcarboxamide

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

A2458/0104284 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 613.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.66
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.73
Polar Surface Area: 101 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 241.4±5.0 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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-014  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  2550
       log Kow used: -1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.655E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -17.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5629
   Biowin2 (Non-Linear Model)     :   0.2290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1748  (months      )
   Biowin4 (Primary Survey Model) :   3.4151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4133
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7316
 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):  2.17E-009 Pa (1.63E-011 mm Hg)
  Log Koa (Koawin est  ): 16.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+003 
       Octanol/air (Koa) model:  1.05E+004 
   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 = 116.4391 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 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    :  488.2
      Log Koc:  2.689 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+016  hours   (8.094E+014 days)
    Half-Life from Model Lake : 2.119E+017  hours   (8.83E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.68e-008       2.2          1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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