ChemSpider 2D Image | 2-(2,4-Dimethoxyphenyl)-N-(3-ethoxy-4-propoxybenzyl)-N-propylacetamide | C25H35NO5

2-(2,4-Dimethoxyphenyl)-N-(3-ethoxy-4-propoxybenzyl)-N-propylacetamide

  • Molecular FormulaC25H35NO5
  • Average mass429.549 Da
  • Monoisotopic mass429.251526 Da
  • ChemSpider ID7798023

More details:

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

2-(2,4-Dimethoxyphenyl)-N-(3-ethoxy-4-propoxybenzyl)-N-propylacetamid [German] [ACD/IUPAC Name]
2-(2,4-Dimethoxyphenyl)-N-(3-ethoxy-4-propoxybenzyl)-N-propylacetamide [ACD/IUPAC Name]
2-(2,4-Diméthoxyphényl)-N-(3-éthoxy-4-propoxybenzyl)-N-propylacétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4-dimethoxy-N-propyl- [ACD/Index Name]

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

ZINC08405611 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.6±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3151.28
ACD/KOC (pH 5.5): 11112.50
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3151.28
ACD/KOC (pH 7.4): 11112.50
Polar Surface Area: 57 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 398.9±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-011  (Modified Grain method)
    Subcooled liquid VP: 6.21E-009 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):  0.07363
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.477E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3355
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8884  (months      )
   Biowin4 (Primary Survey Model) :   3.6734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5288
   Biowin6 (MITI Non-Linear Model):   0.2724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0107
 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):  8.28E-007 Pa (6.21E-009 mm Hg)
  Log Koa (Koawin est  ): 17.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  5.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.8328 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.912E+006
      Log Koc:  6.282 

 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 = 3.299 (BCF = 1989)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.856E+010  hours   (2.857E+009 days)
    Half-Life from Model Lake : 7.479E+011  hours   (3.116E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       1.36e-005       1.05         1000       
   Water     5.38            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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