ChemSpider 2D Image | (2E)-3-[4-(2-Anilino-2-oxoethoxy)-2-chloro-5-methoxyphenyl]acrylic acid | C18H16ClNO5

(2E)-3-[4-(2-Anilino-2-oxoethoxy)-2-chloro-5-methoxyphenyl]acrylic acid

  • Molecular FormulaC18H16ClNO5
  • Average mass361.776 Da
  • Monoisotopic mass361.071686 Da
  • ChemSpider ID12549170

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(2-Anilino-2-oxoethoxy)-2-chlor-5-methoxyphenyl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[4-(2-Anilino-2-oxoethoxy)-2-chloro-5-methoxyphenyl]acrylic acid [ACD/IUPAC Name]
2-Propenoic acid, 3-[2-chloro-5-methoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[4-(2-anilino-2-oxoéthoxy)-2-chloro-5-méthoxyphényl]acrylique [French] [ACD/IUPAC Name]
(2E)-3-{2-chloro-5-methoxy-4-[(N-phenylcarbamoyl)methoxy]phenyl}prop-2-enoic a cid
(2E)-3-{2-chloro-5-methoxy-4-[(N-phenylcarbamoyl)methoxy]phenyl}prop-2-enoic acid
(2E)-3-{2-CHLORO-5-METHOXY-4-[(PHENYLCARBAMOYL)METHOXY]PHENYL}PROP-2-ENOIC ACID
(2E)-3-{2-chloro-5-methoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl}prop-2-enoic acid
(E)-3-[4-(2-anilino-2-oxoethoxy)-2-chloro-5-methoxyphenyl]prop-2-enoic acid
937599-08-1 [RN]
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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: 632.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 336.6±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 5.80
    ACD/KOC (pH 5.5): 54.51
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 262.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  11.5
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7532 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 :   1.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0676
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4600
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2417
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  3.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0813 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.7413 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.2
      Log Koc:  2.373 

 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: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.596E+013  hours   (2.332E+012 days)
    Half-Life from Model Lake : 6.105E+014  hours   (2.544E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.81e-007       4.29         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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