ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-2-(2-methoxyphenoxy)propanamide | C18H21NO5

N-(2,5-Dimethoxyphenyl)-2-(2-methoxyphenoxy)propanamide

  • Molecular FormulaC18H21NO5
  • Average mass331.363 Da
  • Monoisotopic mass331.141968 Da
  • ChemSpider ID4124597

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

N-(2,5-Dimethoxyphenyl)-2-(2-methoxyphenoxy)propanamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-(2-methoxyphenoxy)propanamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-(2-méthoxyphénoxy)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)- [ACD/Index Name]
815620-75-8 [RN]
AC1NKTF6
AGN-PC-0LJUP8
AKOS000501744
AKOS016266268
ARONIS010968
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341686 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.5±28.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.90
    ACD/KOC (pH 5.5): 946.24
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.91
    ACD/KOC (pH 7.4): 946.28
    Polar Surface Area: 66 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 279.8±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  70.31
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3276
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1802  (months      )
   Biowin4 (Primary Survey Model) :   3.8836  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6424
   Biowin6 (MITI Non-Linear Model):   0.4887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1719
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  29.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9472 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8091
      Log Koc:  3.908 

 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 = 1.155 (BCF = 14.28)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.05E+010  hours   (8.54E+008 days)
    Half-Life from Model Lake : 2.236E+011  hours   (9.316E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       3.99e-006       1.72         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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