ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-3-phenoxypropanamide | C17H19NO4

N-(2,4-Dimethoxyphenyl)-3-phenoxypropanamide

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID633543

More details:






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

N-(2,4-Dimethoxyphenyl)-3-phenoxypropanamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-3-phenoxypropanamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-3-phénoxypropanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2,4-dimethoxyphenyl)-3-phenoxy- [ACD/Index Name]
C17H19NO4

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

BIM-0030370.P001 [DBID]
CBMicro_030392 [DBID]
CDS1_004728 [DBID]
DivK1c_005768 [DBID]
EU-0069324 [DBID]
MLS000084932 [DBID]
SMR000019278 [DBID]
ZINC00132972 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±27.3 °C
Index of Refraction: 1.578
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.61
ACD/KOC (pH 5.5): 977.41
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.69
ACD/KOC (pH 7.4): 978.15
Polar Surface Area: 57 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 255.4±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):  461.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  101.3
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-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:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3381
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6934
   Biowin6 (MITI Non-Linear Model):   0.6316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1498
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8972 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2825
      Log Koc:  3.451 

 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 = 1.172 (BCF = 14.84)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.196E+009  hours   (3.415E+008 days)
    Half-Life from Model Lake : 8.942E+010  hours   (3.726E+009 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       5.62e-006       1.49         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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