ChemSpider 2D Image | (2E)-4-(2-{4-[(2,4-Dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-4-oxo-2-butenoic acid | C16H19N3O5

(2E)-4-(2-{4-[(2,4-Dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-4-oxo-2-butenoic acid

  • Molecular FormulaC16H19N3O5
  • Average mass333.339 Da
  • Monoisotopic mass333.132477 Da
  • ChemSpider ID4691816

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-(2-{4-[(2,4-Dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-(2-{4-[(2,4-Dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-(2-{4-[(2,4-Dimethylphenyl)amino]-4-oxobutanoyl}hydrazino)-4-oxobut-2-enoic acid
2-Butenedioic acid, mono[2-[4-[(2,4-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide], (2E)- [ACD/Index Name]
Acide (2E)-4-(2-{4-[(2,4-diméthylphényl)amino]-4-oxobutanoyl}hydrazino)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-4-(2-{4-[(2,4-dimethylphenyl)amino]-4-oxobutanoyl}hydrazinyl)-4-oxobut-2-enoic acid
(E)-4-(2-(4-((2,4-dimethylphenyl)amino)-4-oxobutanoyl)hydrazinyl)-4-oxobut-2-enoic acid
(E)-4-[2-[4-(2,4-dimethylanilino)-4-oxobutanoyl]hydrazinyl]-4-oxobut-2-enoic acid
1164496-64-3 [RN]
4-{N'-[3-(2,4-Dimethyl-phenylcarbamoyl)-propionyl]-hydrazino}-4-oxo-but-2-enoic
More...

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

BAS 02284590 [DBID]
MLS000554581 [DBID]
SMR000172111 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 681.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 365.8±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -2.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 254.2±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  229
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5929e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.007E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -20.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9810
   Biowin2 (Non-Linear Model)     :   0.9407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1260
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6699
 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-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 20.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  1.36E+008 
   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 =  42.8235 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.7545 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.997 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  293.3
      Log Koc:  2.467 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+019  hours   (5.547E+017 days)
    Half-Life from Model Lake : 1.452E+020  hours   (6.051E+018 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       1.52e-009       5.88         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


    Advertisement