ChemSpider 2D Image | (2E)-3-(2,4-Dimethoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]acrylic acid | C21H23NO8

(2E)-3-(2,4-Dimethoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]acrylic acid

  • Molecular FormulaC21H23NO8
  • Average mass417.409 Da
  • Monoisotopic mass417.142365 Da
  • ChemSpider ID4690937

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2,4-Dimethoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]acrylic acid [ACD/IUPAC Name]
(2E)-3-(2,4-Dimethoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-, (2E)- [ACD/Index Name]
Acide (2E)-3-(2,4-diméthoxyphényl)-2-[(3,4,5-triméthoxybenzoyl)amino]acrylique [French] [ACD/IUPAC Name]
(2E)-3-(2,4-dimethoxyphenyl)-2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}prop-2-enoic acid
(E)-3-(2,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoic acid
3-(2,4-Dimethoxy-phenyl)-2-(3,4,5-trimethoxy-benzoylamino)-acrylic acid
314034-46-3 [RN]

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

BAS 01859850 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 681.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 366.1±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 110.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.70
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 329.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.23E-011 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):  33.39
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4268 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 :   2.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -17.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4912
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8036
   Biowin6 (MITI Non-Linear Model):   0.4590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  8.31E-009 Pa (6.23E-011 mm Hg)
  Log Koa (Koawin est  ): 20.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  3.44E+007 
   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 = 228.4170 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 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    :  8034
      Log Koc:  3.905 

 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: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.636E+016  hours   (1.932E+015 days)
    Half-Life from Model Lake : 5.058E+017  hours   (2.107E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       5.96e-009       1.04         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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