ChemSpider 2D Image | N-[2-(2,6-Dimethoxyphenoxy)ethyl]acetamide | C12H17NO4

N-[2-(2,6-Dimethoxyphenoxy)ethyl]acetamide

  • Molecular FormulaC12H17NO4
  • Average mass239.268 Da
  • Monoisotopic mass239.115753 Da
  • ChemSpider ID4458807

More details:






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

Acetamide, N-[2-(2,6-dimethoxyphenoxy)ethyl]- [ACD/Index Name]
N-[2-(2,6-Dimethoxyphenoxy)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(2,6-Dimethoxyphenoxy)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(2,6-Diméthoxyphénoxy)éthyl]acétamide [French] [ACD/IUPAC Name]
728026-67-3 [RN]
acetamide, N-[2-(2,6-dimethoxyphenoxy)ethyl]
MFCD06016478 [MDL number]
N-(2-(2,6-Dimethoxyphenoxy)ethyl)acetamide
N-[2-(2,6-Dimethoxy-phenoxy)-ethyl]-acetamide

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

A3860/0163939 [DBID]
ZINC04727409 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.5±25.9 °C
Index of Refraction: 1.500
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.11
ACD/KOC (pH 5.5): 78.33
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.11
ACD/KOC (pH 7.4): 78.33
Polar Surface Area: 57 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 216.9±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.58E-005 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):  1.083e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2817.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -10.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2395
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8373
   Biowin6 (MITI Non-Linear Model):   0.8519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3292
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 11.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.0359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.6719 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.5
      Log Koc:  2.754 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.833E+009  hours   (7.639E+007 days)
    Half-Life from Model Lake :     2E+010  hours   (8.333E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.16e-006       1.13         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr




                    

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