ChemSpider 2D Image | (2E)-2-[(2,4-Dichlorobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)acrylic acid | C19H17Cl2NO6

(2E)-2-[(2,4-Dichlorobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)acrylic acid

  • Molecular FormulaC19H17Cl2NO6
  • Average mass426.247 Da
  • Monoisotopic mass425.043304 Da
  • ChemSpider ID1119631

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(2,4-Dichlorbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
(2E)-2-[(2,4-Dichlorobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)acrylic acid [ACD/IUPAC Name]
2-Propenoic acid, 2-[(2,4-dichlorobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
Acide (2E)-2-[(2,4-dichlorobenzoyl)amino]-3-(3,4,5-triméthoxyphényl)acrylique [French] [ACD/IUPAC Name]

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

MLS000573454 [DBID]
SMR000194956 [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: 660.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.0±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 11.41
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 305.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  3.204
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4154 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 :   4.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.969E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -15.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.9528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9800  (months      )
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6049
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 19.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  2.96E+006 
   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 = 220.5054 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2152
      Log Koc:  3.333 

 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: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.985E+014  hours   (1.244E+013 days)
    Half-Life from Model Lake : 3.256E+015  hours   (1.357E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.72e-007       1.07         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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