ChemSpider 2D Image | 2,6-Dihydroxy-N-[2-(4-methoxyphenyl)ethyl]benzamide | C16H17NO4

2,6-Dihydroxy-N-[2-(4-methoxyphenyl)ethyl]benzamide

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID158755

More details:






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

2,6-Dihydroxy-N-[2-(4-methoxyphenyl)ethyl]benzamid [German] [ACD/IUPAC Name]
2,6-Dihydroxy-N-[2-(4-methoxyphenyl)ethyl]benzamide [ACD/IUPAC Name]
2,6-Dihydroxy-N-[2-(4-méthoxyphényl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,6-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
112356-54-4 [RN]
2,6-Dihydroxy-N-(2-(4-methoxyphenyl)ethyl)benzamide
Benzamide, 2,6-dihydroxy-N-(2-(4-methoxyphenyl)ethyl)-
Benzamide,2,6-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-
O-Methyl-N-(2,6-dihydroxybenzoyl)tyramine
Riparin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 520.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 268.6±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.68
ACD/KOC (pH 5.5): 2088.06
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 200.58
ACD/KOC (pH 7.4): 1370.15
Polar Surface Area: 79 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 227.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-012  (Modified Grain method)
    Subcooled liquid VP: 8.13E-010 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):  18.22
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2655.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2357
 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):  1.08E-007 Pa (8.13E-010 mm Hg)
  Log Koa (Koawin est  ): 14.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.7 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4686 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+004
      Log Koc:  4.034 

 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 = 2.440 (BCF = 275.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+009  hours   (7.817E+007 days)
    Half-Life from Model Lake : 2.047E+010  hours   (8.527E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00513         1.21         1000       
   Water     11.4            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.25            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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