ChemSpider 2D Image | (2E)-4-[(4-Benzoylphenyl)amino]-4-oxo-2-butenoic acid | C17H13NO4

(2E)-4-[(4-Benzoylphenyl)amino]-4-oxo-2-butenoic acid

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID617172
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-[(4-Benzoylphenyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(4-Benzoylphenyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-[(4-Benzoylphenyl)amino]-4-oxobut-2-enoic acid
2-Butenoic acid, 4-[(4-benzoylphenyl)amino]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-[(4-benzoylphényl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-[(4-BENZOYLPHENYL)CARBAMOYL]PROP-2-ENOIC ACID
(2E)-3-{N-[4-(phenylcarbonyl)phenyl]carbamoyl}prop-2-enoic acid
(2E)-4-oxo-4-{[4-(phenylcarbonyl)phenyl]amino}but-2-enoic acid
(E)-4-((4-benzoylphenyl)amino)-4-oxobut-2-enoic acid
(E)-4-(4-benzoylanilino)-4-oxo-2-butenoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00632398 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 297.0±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 221.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-011  (Modified Grain method)
    Subcooled liquid VP: 7.6E-009 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):  52.33
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  812.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.307E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -15.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0247
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8565  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3455
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7246
 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):  1.01E-006 Pa (7.6E-009 mm Hg)
  Log Koa (Koawin est  ): 18.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  7.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0931 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.0241 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.669 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.618 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.72
      Log Koc:  1.650 

 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: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.833E+014  hours   (7.636E+012 days)
    Half-Life from Model Lake : 1.999E+015  hours   (8.33E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.68e-008       5.25         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 768 hr




                    

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