ChemSpider 2D Image | (5-Bromo-4-{(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl}-2-methoxyphenoxy)acetic acid | C19H14BrClN2O5

(5-Bromo-4-{(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl}-2-methoxyphenoxy)acetic acid

  • Molecular FormulaC19H14BrClN2O5
  • Average mass465.682 Da
  • Monoisotopic mass463.977448 Da
  • ChemSpider ID1135536

  • Double-bond stereo - Double-bond stereo

More details:

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

(5-Brom-4-{(1Z)-3-[(4-chlorphenyl)amino]-2-cyan-3-oxo-1-propen-1-yl}-2-methoxyphenoxy)essigsäure [German] [ACD/IUPAC Name]
(5-Bromo-4-{(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl}-2-methoxyphenoxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[5-bromo-4-[(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl]-2-methoxyphenoxy]- [ACD/Index Name]
Acide (5-bromo-4-{(1Z)-3-[(4-chlorophényl)amino]-2-cyano-3-oxo-1-propén-1-yl}-2-méthoxyphénoxy)acétique [French] [ACD/IUPAC Name]
(5-bromo-4-{(1Z)-3-[(4-chlorophenyl)amino]-2-cyano-3-oxoprop-1-en-1-yl}-2-methoxyphenoxy)acetic acid
(Z)-2-(5-bromo-4-(3-((4-chlorophenyl)amino)-2-cyano-3-oxoprop-1-en-1-yl)-2-methoxyphenoxy)acetic acid
{5-Bromo-4-[2-(4-chloro-phenylcarbamoyl)-2-cyano-vinyl]-2-methoxy-phenoxy}-acetic acid
{5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxo-1-propenyl]-2-methoxyphenoxy}acetic acid
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
2-{5-BROMO-4-[(1Z)-2-[(4-CHLOROPHENYL)CARBAMOYL]-2-CYANOETH-1-EN-1-YL]-2-METHOXYPHENOXY}ACETIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 684.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±3.0 kJ/mol
    Flash Point: 367.7±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 7.22
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 109 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 288.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 6.82E-012 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):  0.3485
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -18.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0867
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9392  (months      )
   Biowin4 (Primary Survey Model) :   3.5370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3749
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2909
 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):  9.09E-010 Pa (6.82E-012 mm Hg)
  Log Koa (Koawin est  ): 21.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+003 
       Octanol/air (Koa) model:  2.29E+009 
   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 =  33.9527 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  231.6
      Log Koc:  2.365 

 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: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.138E+016  hours   (2.974E+015 days)
    Half-Life from Model Lake : 7.787E+017  hours   (3.245E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.14e-008       7.35         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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