ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-propylphenoxy)acetamide | C21H27NO4

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-propylphenoxy)acetamide

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID999855

More details:






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

Acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propylphenoxy)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-propylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-propylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(4-propylphénoxy)acétamide [French] [ACD/IUPAC Name]

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

ZINC00942747 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.2±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.45
ACD/KOC (pH 5.5): 2474.24
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.45
ACD/KOC (pH 7.4): 2474.24
Polar Surface Area: 57 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 326.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  0.9643
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2926
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0310  (months      )
   Biowin4 (Primary Survey Model) :   3.6317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4567
   Biowin6 (MITI Non-Linear Model):   0.2687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2701
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1759 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.352E+005
      Log Koc:  5.131 

 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 = 2.693 (BCF = 492.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+009  hours   (8.401E+007 days)
    Half-Life from Model Lake :   2.2E+010  hours   (9.165E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000177        2.78         1000       
   Water     7.87            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.3             1.3e+004     0          
     Persistence Time: 3.05e+003 hr




                    

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