ChemSpider 2D Image | 2-(4-Formyl-2-methoxyphenoxy)-N-(1-naphthyl)acetamide | C20H17NO4

2-(4-Formyl-2-methoxyphenoxy)-N-(1-naphthyl)acetamide

  • Molecular FormulaC20H17NO4
  • Average mass335.353 Da
  • Monoisotopic mass335.115753 Da
  • ChemSpider ID716396

More details:






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

2-(4-Formyl-2-methoxyphenoxy)-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Formyl-2-methoxyphenoxy)-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2-(4-Formyl-2-méthoxyphénoxy)-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-formyl-2-methoxyphenoxy)-N-1-naphthalenyl- [ACD/Index Name]
2-(4-formyl-2-methoxyphenoxy)-N-(naphthalen-1-yl)acetamide
2-(4-formyl-2-methoxyphenoxy)-N-naphthalen-1-ylacetamide
2-(4-formyl-2-methoxyphenoxy)-N-naphthylacetamide
247592-95-6 [RN]
486994-17-6 [RN]
AC1LGEI1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15531034 [DBID]
ZINC00336064 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.6±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.71
ACD/KOC (pH 5.5): 1349.62
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.71
ACD/KOC (pH 7.4): 1349.63
Polar Surface Area: 65 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 260.7±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-009 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):  11.86
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.958E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3465
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9202  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7749
   Biowin6 (MITI Non-Linear Model):   0.6834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2611
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  4.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.9635 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6557
      Log Koc:  3.817 

 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 = 1.830 (BCF = 67.62)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.942E+011  hours   (1.642E+010 days)
    Half-Life from Model Lake :   4.3E+012  hours   (1.792E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       9.19e-006       1.52         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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