ChemSpider 2D Image | (2E)-4-{[4-(4-tert-butylbenzamido)phenyl]formohydrazido}-4-oxobut-2-enoic acid | C22H23N3O5

(2E)-4-{[4-(4-tert-butylbenzamido)phenyl]formohydrazido}-4-oxobut-2-enoic acid

  • Molecular FormulaC22H23N3O5
  • Average mass409.435 Da
  • Monoisotopic mass409.163757 Da
  • ChemSpider ID4708808

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[2-(4-{[4-(2-Methyl-2-propanyl)benzoyl]amino}benzoyl)hydrazino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[2-(4-{[4-(2-Methyl-2-propanyl)benzoyl]amino}benzoyl)hydrazino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-{[4-(4-tert-butylbenzamido)phenyl]formohydrazido}-4-oxobut-2-enoic acid
2-Butenedioic acid, mono[2-[4-[[4-(1,1-dimethylethyl)benzoyl]amino]benzoyl]hydrazide], (2E)- [ACD/Index Name]
642935-48-6 [RN]
Acide (2E)-4-[2-(4-{[4-(2-méthyl-2-propanyl)benzoyl]amino}benzoyl)hydrazino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-{N-[(4-{[4-(tert-butyl)phenyl]carbonylamino}phenyl)carbonylamino]carbam oyl}prop-2-enoic acid
(2E)-3-{N-[(4-{[4-(tert-butyl)phenyl]carbonylamino}phenyl)carbonylamino]carbamoyl}prop-2-enoic acid
(2E)-4-(2-{4-[(4-tert-butylbenzoyl)amino]benzoyl}hydrazino)-4-oxobut-2-enoic acid
(2E)-4-{2-[(4-{[(4-tert-butylphenyl)carbonyl]amino}phenyl)carbonyl]hydrazinyl}-4-oxobut-2-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03198635 [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: 618.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 327.9±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 112.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 319.0±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-018  (Modified Grain method)
    Subcooled liquid VP: 1.57E-014 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):  2.813
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  838.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -20.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6515
   Biowin2 (Non-Linear Model)     :   0.2325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4242
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0285
 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):  2.09E-012 Pa (1.57E-014 mm Hg)
  Log Koa (Koawin est  ): 24.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+006 
       Octanol/air (Koa) model:  2.7E+011 
   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 =  34.1656 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.0966 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.657 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    :  228.4
      Log Koc:  2.359 

 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: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.724E+019  hours   (7.185E+017 days)
    Half-Life from Model Lake : 1.881E+020  hours   (7.839E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       7.67e-008       7.34         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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