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Search term: avenanthramide A (Found by approved synonym)
ChemSpider 2D Image | MFCD23380830 | C16H13NO5

MFCD23380830

  • Molecular FormulaC16H13NO5
  • Average mass299.278 Da
  • Monoisotopic mass299.079376 Da
  • ChemSpider ID4444597

  • Double-bond stereo - Double-bond stereo

More details:

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

108605-70-5 [RN]
5-Hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]amino}benzoic acid
5-Hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
5-Hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 5-hydroxy-2-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]amino}benzoïque [French] [ACD/IUPAC Name]
Avenanthramide A
Avenanthramide Bp
Benzoic acid, 5-hydroxy-2-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]- [ACD/Index Name]
MFCD23380830
N-(4'-Hydroxy-(E)-cinnamoyl)-5-hydroxyanthranilic acid
More...

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

G1I8LE060C [DBID]
C08472 [DBID]
UNII:G1I8LE060C [DBID]
UNII-G1I8LE060C [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 644.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.7±31.5 °C
Index of Refraction: 1.753
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.25
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 200.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  249.8
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2095.8 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 :   3.18E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.797E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -20.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2237
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5237
   Biowin6 (MITI Non-Linear Model):   0.2873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1198
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 23.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  8.63E+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 =  66.7685 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.4285 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.849 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    :  694.6
      Log Koc:  2.842 

 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: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+019  hours   (1.327E+018 days)
    Half-Life from Model Lake : 3.475E+020  hours   (1.448E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.12e-011       3.35         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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