ChemSpider 2D Image | 4-[4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanehydrazide | C14H15N3O3

4-[4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanehydrazide

  • Molecular FormulaC14H15N3O3
  • Average mass273.287 Da
  • Monoisotopic mass273.111328 Da
  • ChemSpider ID112575

More details:

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

4-[4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanehydrazide [ACD/IUPAC Name]
4-[4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phényl]butanehydrazide [French] [ACD/IUPAC Name]
4-[4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanhydrazid [German] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-, hydrazide [ACD/Index Name]
143379-89-9 [RN]
4-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzenebutanoic acid hydrazide
4-(4-N-Maleimidophenyl)butyric acid hydrazide
4-[4-(2,5-DIOXOPYRROL-1-YL)PHENYL]BUTANEHYDRAZIDE
MPBH

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 552.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.8±28.2 °C
Index of Refraction: 1.620
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.51
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.59
Polar Surface Area: 93 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 205.7±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 7.8E-010 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):  766.9
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7201e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -14.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6721
   Biowin2 (Non-Linear Model)     :   0.4268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2375
 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):  1.04E-007 Pa (7.8E-010 mm Hg)
  Log Koa (Koawin est  ): 14.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3741 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.370 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2166
      Log Koc:  3.336 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+013  hours   (1.003E+012 days)
    Half-Life from Model Lake : 2.627E+014  hours   (1.094E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.02e-006       8.28         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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