ChemSpider 2D Image | (2E)-4-(2-Naphthylamino)-4-oxo-2-butenoic acid | C14H11NO3

(2E)-4-(2-Naphthylamino)-4-oxo-2-butenoic acid

  • Molecular FormulaC14H11NO3
  • Average mass241.242 Da
  • Monoisotopic mass241.073898 Da
  • ChemSpider ID4542087

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(NAPHTHALEN-2-YL)CARBAMOYL]PROP-2-ENOIC ACID
(2E)-4-(2-Naphthylamino)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-(2-Naphthylamino)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-(2-Naphthylamino)-4-oxobut-2-enoic acid
2-Butenoic acid, 4-(2-naphthalenylamino)-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-(2-naphtylamino)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-(N-(2-naphthyl)carbamoyl)prop-2-enoic acid
(2E)-3-(naphthalen-2-ylcarbamoyl)prop-2-enoic acid
(2E)-4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
(2Z)-4-(2-naphthylamino)-4-oxobut-2-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00546412 [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: 533.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 276.7±27.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 69.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.06
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 177.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  101.3
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.296E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9155
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9764  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3721
   Biowin6 (MITI Non-Linear Model):   0.1794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3601
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 16.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  2.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4290 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 208.3600 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.616 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): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  456.3
      Log Koc:  2.659 

 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: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.103E+011  hours   (2.543E+010 days)
    Half-Life from Model Lake : 6.658E+012  hours   (2.774E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       2.84e-007       1.23         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.212           3.24e+003    0          
     Persistence Time: 769 hr

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