ChemSpider 2D Image | 2-(4-{[(1,3-Benzodioxol-5-ylmethyl)amino]methyl}-2-ethoxyphenoxy)-N-(2-methyl-2-propanyl)acetamide | C23H30N2O5

2-(4-{[(1,3-Benzodioxol-5-ylmethyl)amino]methyl}-2-ethoxyphenoxy)-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC23H30N2O5
  • Average mass414.495 Da
  • Monoisotopic mass414.215485 Da
  • ChemSpider ID3909634

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

2-(4-{[(1,3-Benzodioxol-5-ylmethyl)amino]methyl}-2-ethoxyphenoxy)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(4-{[(1,3-Benzodioxol-5-ylmethyl)amino]methyl}-2-ethoxyphenoxy)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-(4-{[(1,3-Benzodioxol-5-ylméthyl)amino]méthyl}-2-éthoxyphénoxy)-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-[[(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2-ethoxyphenoxy]-N-(1,1-dimethylethyl)- [ACD/Index Name]
2-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-2-ethoxyphenoxy)-N-(tert-butyl)acetamide
2-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-2-ethoxyphenoxy)-N-tert-butylacetamide
2-(4-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-2-ethoxy-phenoxy)-N-tert-butyl-acetamide
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-ethoxyphenoxy]-N-tert-butylacetamide
875002-01-0 [RN]
AC1NGDCW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42836395 [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: 592.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.0±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.90
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 22.29
    ACD/KOC (pH 7.4): 198.88
    Polar Surface Area: 78 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 356.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-012  (Modified Grain method)
    Subcooled liquid VP: 8.48E-010 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):  23.23
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  868.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.368E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -13.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2994
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9077  (months      )
   Biowin4 (Primary Survey Model) :   3.4797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2571
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9217
 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):  1.13E-007 Pa (8.48E-010 mm Hg)
  Log Koa (Koawin est  ): 16.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.5 
       Octanol/air (Koa) model:  2.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.8173 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.476 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1073
      Log Koc:  3.031 

 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 = 1.130 (BCF = 13.5)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+012  hours   (9.57E+010 days)
    Half-Life from Model Lake : 2.506E+013  hours   (1.044E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       5.25e-006       0.507        1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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