ChemSpider 2D Image | (2Z)-2-Acetamido-3-(4-chlorophenyl)acrylic acid | C11H10ClNO3

(2Z)-2-Acetamido-3-(4-chlorophenyl)acrylic acid

  • Molecular FormulaC11H10ClNO3
  • Average mass239.655 Da
  • Monoisotopic mass239.034927 Da
  • ChemSpider ID4643423
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Acetamido-3-(4-chlorophenyl)acrylic acid [ACD/IUPAC Name]
(2Z)-2-Acetamido-3-(4-chlorphenyl)acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-(acetylamino)-3-(4-chlorophenyl)-, (2Z)- [ACD/Index Name]
Acide (2Z)-2-acétamido-3-(4-chlorophényl)acrylique [French] [ACD/IUPAC Name]
(2Z)-2-(Acetylamino)-3-(4-chlorophenyl)acrylic acid
(2Z)-3-(4-CHLOROPHENYL)-2-ACETAMIDOPROP-2-ENOIC ACID
(Z)-2-acetamido-3-(4-chlorophenyl)prop-2-enoic acid
2-(acetylamino)-3-(4-chlorophenyl)acrylic acid
2-Acetamido-3-(4-chlorophenyl)acrylic acid [ACD/IUPAC Name]
3-(4-CHLOROPHENYL)-2-ACETAMIDOPROP-2-ENOIC ACID
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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: 489.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 250.1±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 61.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.65
    ACD/LogD (pH 7.4): -1.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 175.7±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) =  1.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  430.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
        Subcooled liquid VP: 1.48E-006 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):  1027
           log Kow used: 1.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10590 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.33E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.099E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.66  (KowWin est)
      Log Kaw used:  -11.265  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.925
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7339
       Biowin2 (Non-Linear Model)     :   0.7159
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7733  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9276  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3526
       Biowin6 (MITI Non-Linear Model):   0.1127
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4821
     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):  0.000197 Pa (1.48E-006 mm Hg)
      Log Koa (Koawin est  ): 12.925
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0152 
           Octanol/air (Koa) model:  2.07 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.354 
           Mackay model           :  0.549 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.6606 E-12 cm3/molecule-sec
          Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.002 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  82.67
          Log Koc:  1.917 
    
     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: 1.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.815E+009  hours   (2.84E+008 days)
        Half-Life from Model Lake : 7.434E+010  hours   (3.098E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.03  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.94  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       4.69e-006       5.67         1000       
       Water     27              360          1000       
       Soil      72.9            720          1000       
       Sediment  0.0707          3.24e+003    0          
         Persistence Time: 670 hr
    
    
    
    
                        

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