ChemSpider 2D Image | 2-[4-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide | C23H32N2O4

2-[4-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC23H32N2O4
  • Average mass400.511 Da
  • Monoisotopic mass400.236206 Da
  • ChemSpider ID3903659

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

2-[4-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[4-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methyl)phenoxy]-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-[4-({[2-(3,4-Diméthoxyphényl)éthyl]amino}méthyl)phénoxy]-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]phenoxy]-N-(1,1-dimethylethyl)- [ACD/Index Name]
893575-92-3 [RN]
AC1NFZL1
AGN-PC-0LFZXF
AKOS001478031
MCULE-3332959787
MolPort-000-862-946
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42224723 [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: 582.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.1±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 115.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.83
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 4.90
    ACD/KOC (pH 7.4): 36.04
    Polar Surface Area: 69 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 368.8±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  2.78
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.358 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.844E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -14.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1873
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8230  (months      )
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3808
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4977
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  1.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.8729 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.106E+005
      Log Koc:  5.492 

 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 = 2.040 (BCF = 109.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.101E+012  hours   (2.959E+011 days)
    Half-Life from Model Lake : 7.747E+013  hours   (3.228E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       4.31e-007       1.53         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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