ChemSpider 2D Image | su5402 | C17H16N2O3

su5402

  • Molecular FormulaC17H16N2O3
  • Average mass296.320 Da
  • Monoisotopic mass296.116089 Da
  • ChemSpider ID4451396
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrrole-3-propanoic acid, 2-[(Z)-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-4-methyl- [ACD/Index Name]
215543-92-3 [RN]
3-(4-methyl-2-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid
3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid
3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE
3-[4-Methyl-2-(2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-1H-pyrrol-3-yl]-propionic acid
3-{4-Methyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-1H-pyrrol-3-yl}propansäure [German] [ACD/IUPAC Name]
3-{4-Methyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid [ACD/IUPAC Name]
Acide 3-{4-méthyl-2-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]-1H-pyrrol-3-yl}propanoïque [French] [ACD/IUPAC Name]
MFCD08235144 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 592.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 312.2±30.1 °C
    Index of Refraction: 1.688
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 7.82
    ACD/KOC (pH 5.5): 86.43
    ACD/LogD (pH 7.4): -0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.37
    Polar Surface Area: 82 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 217.4±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):  545.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
        Subcooled liquid VP: 1.88E-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):  51.44
           log Kow used: 2.81 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  90.56 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.00E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.035E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.81  (KowWin est)
      Log Kaw used:  -16.610  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.420
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9987
       Biowin2 (Non-Linear Model)     :   0.9641
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7050  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8741  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2208
       Biowin6 (MITI Non-Linear Model):   0.0591
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5633
     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):  2.51E-007 Pa (1.88E-009 mm Hg)
      Log Koa (Koawin est  ): 19.420
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12 
           Octanol/air (Koa) model:  6.46E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 233.0814 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.551 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
          Half-Life =     0.045 Days (at 7E11 mol/cm3)
          Half-Life =      1.091 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  791
          Log Koc:  2.898 
    
     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:  6E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.68E+015  hours   (6.999E+013 days)
        Half-Life from Model Lake : 1.832E+016  hours   (7.635E+014 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       3.43e-009       0.548        1000       
       Water     13.7            900          1000       
       Soil      86.1            1.8e+003     1000       
       Sediment  0.207           8.1e+003     0          
         Persistence Time: 1.74e+003 hr
    
    
    
    
                        

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