ChemSpider 2D Image | 3625397 | C17H15NO6

3625397

  • Molecular FormulaC17H15NO6
  • Average mass329.304 Da
  • Monoisotopic mass329.089935 Da
  • ChemSpider ID8263492
  • Double-bond stereo - Double-bond stereo


More details:






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

108605-69-2 [RN]
3625397
5-Hydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]amino}benzoic acid
5-Hydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
5-Hydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 5-hydroxy-2-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]amino}benzoïque [French] [ACD/IUPAC Name]
Avenanthramide B
Avenanthramide Bf
Benzoic acid, 5-hydroxy-2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]- [ACD/Index Name]
MFCD23380832
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F8BQ5730IL [DBID]
UNII:F8BQ5730IL [DBID]
UNII-F8BQ5730IL [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 656.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.59
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 224.8±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-015  (Modified Grain method)
    Subcooled liquid VP: 2.26E-012 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):  61.67
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1085.1 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 :   1.88E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.607E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -22.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3413
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6218
   Biowin6 (MITI Non-Linear Model):   0.3650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0740
 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):  3.01E-010 Pa (2.26E-012 mm Hg)
  Log Koa (Koawin est  ): 24.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+003 
       Octanol/air (Koa) model:  9.86E+011 
   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 =  63.3684 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.0284 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.025 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.944 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: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.651E+020  hours   (2.355E+019 days)
    Half-Life from Model Lake : 6.165E+021  hours   (2.569E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.04e-011       3.51         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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