ChemSpider 2D Image | 2-(4-Formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide | C17H17NO5

2-(4-Formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide

  • Molecular FormulaC17H17NO5
  • Average mass315.321 Da
  • Monoisotopic mass315.110687 Da
  • ChemSpider ID2072425

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

2-(4-Formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(4-Formyl-2-méthoxyphénoxy)-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
247592-82-1 [RN]
Acetamide, 2-(4-formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)- [ACD/Index Name]
2-(4-Formyl-2-methoxy-phenoxy)- N -(2-methoxy-phen
2-(4-Formyl-2-methoxy-phenoxy)- N -(2-methoxy-phenyl)-acetamide
2-(4-Formyl-2-methoxy-phenoxy)-N-(2-methoxy-phenyl)-acetamide
AC1MDOZX
AGN-PC-0KL6D0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15531038 [DBID]
BAS 01157934 [DBID]
MFCD01860815 [DBID]
ZINC04071391 [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: 535.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.4±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.31
    ACD/KOC (pH 5.5): 473.09
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.31
    ACD/KOC (pH 7.4): 473.13
    Polar Surface Area: 74 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 250.6±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.78E-008 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):  406.9
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.567E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4879
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0262  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0055
   Biowin6 (MITI Non-Linear Model):   0.9113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1237
 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):  6.37E-006 Pa (4.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4944 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.8
      Log Koc:  2.490 

 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 = 0.553 (BCF = 3.573)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.301E+011  hours   (2.625E+010 days)
    Half-Life from Model Lake : 6.874E+012  hours   (2.864E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.79e-007       5.9          1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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