ChemSpider 2D Image | N~2~-Acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}glycinamide | C26H33N3O6

N2-Acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}glycinamide

  • Molecular FormulaC26H33N3O6
  • Average mass483.557 Da
  • Monoisotopic mass483.236938 Da
  • ChemSpider ID2496634

More details:

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

Benzeneacetamide, α-[[2-(acetylamino)acetyl](1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-4-methyl- [ACD/Index Name]
N2-Acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}glycinamid [German] [ACD/IUPAC Name]
N2-Acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}glycinamide [ACD/IUPAC Name]
N2-Acétyl-N-(1,3-benzodioxol-5-ylméthyl)-N-{2-[(3-éthoxypropyl)amino]-1-(4-méthylphényl)-2-oxoéthyl}glycinamide [French] [ACD/IUPAC Name]
1023934-94-2 [RN]
2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
2-[(2-Acetylamino-acetyl)-benzo[1,3]dioxol-5-ylmethyl-amino]-N-(3-ethoxy-propyl)-2-p-tolyl-acetamide
N2-acetyl-N1-(1,3-benzodioxol-5-ylmethyl)-N1-[2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl]glycinamide

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

MLS000044213 [DBID]
SMR000021997 [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: 762.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.0±3.0 kJ/mol
    Flash Point: 414.8±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 130.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.11
    ACD/KOC (pH 5.5): 298.28
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.11
    ACD/KOC (pH 7.4): 298.28
    Polar Surface Area: 106 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 398.8±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-017  (Modified Grain method)
    Subcooled liquid VP: 5.93E-014 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):  22.54
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73030 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.513E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -17.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1604
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8671  (months      )
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0580
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7035
 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):  7.91E-012 Pa (5.93E-014 mm Hg)
  Log Koa (Koawin est  ): 19.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+005 
       Octanol/air (Koa) model:  3.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.7182 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.603 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2963
      Log Koc:  3.472 

 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 = 0.749 (BCF = 5.61)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.263E+015  hours   (3.859E+014 days)
    Half-Life from Model Lake :  1.01E+017  hours   (4.21E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       3.95e-005       0.596        1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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