ChemSpider 2D Image | phenyl 2-hydroxy-4-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}benzoate | C23H19NO5

phenyl 2-hydroxy-4-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}benzoate

  • Molecular FormulaC23H19NO5
  • Average mass389.401 Da
  • Monoisotopic mass389.126312 Da
  • ChemSpider ID1001277

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-hydroxy-4-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]-, phenyl ester
phenyl 2-hydroxy-4-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}benzoate
(E)-phenyl 2-hydroxy-4-(3-(4-methoxyphenyl)acrylamido)benzoate
292051-86-6 [RN]
phenyl 2-hydroxy-4-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]benzoate
phenyl 2-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
phenyl 2-hydroxy-4-{[3-(4-methoxyphenyl)acryloyl]amino}benzoate [ACD/IUPAC Name]
phenyl 4-[(2E)-3-(4-methoxyphenyl)prop-2-enoylamino]-2-hydroxybenzoate

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

ZINC00945223 [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: 626.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 332.5±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3863.82
    ACD/KOC (pH 5.5): 12853.14
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3485.09
    ACD/KOC (pH 7.4): 11593.29
    Polar Surface Area: 85 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 297.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.1781
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49079 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Acrylamides
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -12.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3223
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3949
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4548
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 17.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  2.45E+005 
   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 = 220.7096 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.3696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.575 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]
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.562E+004
      Log Koc:  4.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.178 (BCF = 1506)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+011  hours   (1.79E+010 days)
    Half-Life from Model Lake : 4.685E+012  hours   (1.952E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00159         1.11         1000       
   Water     8.09            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  20.2            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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