ChemSpider 2D Image | 2-{[(2E)-3-(5-Bromo-2-methoxyphenyl)-2-propenoyl]amino}-5-hydroxybenzoic acid | C17H14BrNO5

2-{[(2E)-3-(5-Bromo-2-methoxyphenyl)-2-propenoyl]amino}-5-hydroxybenzoic acid

  • Molecular FormulaC17H14BrNO5
  • Average mass392.201 Da
  • Monoisotopic mass391.005524 Da
  • ChemSpider ID4775271

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(5-Brom-2-methoxyphenyl)-2-propenoyl]amino}-5-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2-{[(2E)-3-(5-Bromo-2-methoxyphenyl)-2-propenoyl]amino}-5-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 2-{[(2E)-3-(5-bromo-2-méthoxyphényl)-2-propenoyl]amino}-5-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2E)-3-(5-bromo-2-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]-5-hydroxy- [ACD/Index Name]
(E)-2-(3-(5-bromo-2-methoxyphenyl)acrylamido)-5-hydroxybenzoic acid
2-[(2E)-3-(5-BROMO-2-METHOXYPHENYL)PROP-2-ENAMIDO]-5-HYDROXYBENZOIC ACID
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid
2-[3-(5-Bromo-2-methoxy-phenyl)-acryloylamino]-5-hydroxy-benzoic acid
2-{[(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino}-5-hydroxybenzoic acid
518008-22-5 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 658.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±3.0 kJ/mol
    Flash Point: 351.9±31.5 °C
    Index of Refraction: 1.708
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 9.36
    ACD/KOC (pH 5.5): 44.46
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.23
    Polar Surface Area: 96 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 242.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-014  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1.046
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -18.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0852
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2284  (months      )
   Biowin4 (Primary Survey Model) :   3.4584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5373
   Biowin6 (MITI Non-Linear Model):   0.2050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0067
 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):  3.47E-009 Pa (2.6E-011 mm Hg)
  Log Koa (Koawin est  ): 22.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  865 
       Octanol/air (Koa) model:  1.1E+010 
   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 =  41.9198 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.5798 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.062 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.879 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    :  504.7
      Log Koc:  2.703 

 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: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+017  hours   (6.719E+015 days)
    Half-Life from Model Lake : 1.759E+018  hours   (7.33E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.9e-009        4.96         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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