ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-2-phenoxyacetamide | C16H17NO4

N-(2,5-Dimethoxyphenyl)-2-phenoxyacetamide

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID638084

More details:






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

Acetamide, N-(2,5-dimethoxyphenyl)-2-phenoxy- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-phenoxyacetamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-phénoxyacétamide [French] [ACD/IUPAC Name]
328024-05-1 [RN]
AC1LE5A0
AC1Q48NO
AGN-PC-0JVKYX
ARONIS020601
C16H17NO4
More...

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

AG-670/36127004 [DBID]
BAS 01175877 [DBID]
TimTec1_002880 [DBID]
ZINC00143255 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.4±27.3 °C
Index of Refraction: 1.586
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.75
ACD/KOC (pH 5.5): 813.89
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.75
ACD/KOC (pH 7.4): 813.92
Polar Surface Area: 57 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 238.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-009  (Modified Grain method)
    Subcooled liquid VP: 5.07E-007 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):  123.1
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.988E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3447
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6857
   Biowin6 (MITI Non-Linear Model):   0.6259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1238
 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):  6.76E-005 Pa (5.07E-007 mm Hg)
  Log Koa (Koawin est  ): 12.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.616 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8877 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1532
      Log Koc:  3.185 

 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 = 1.169 (BCF = 14.75)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+009  hours   (6.246E+007 days)
    Half-Life from Model Lake : 1.635E+010  hours   (6.814E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.79e-005       1.76         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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