ChemSpider 2D Image | Nalpha-Acetyl-N-[2-(2,6-dimethylphenoxy)ethyl]tryptophanamide | C23H27N3O3

Nα-Acetyl-N-[2-(2,6-dimethylphenoxy)ethyl]tryptophanamide

  • Molecular FormulaC23H27N3O3
  • Average mass393.479 Da
  • Monoisotopic mass393.205231 Da
  • ChemSpider ID4101300

More details:

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

1H-Indole-3-propanamide, α-(acetylamino)-N-[2-(2,6-dimethylphenoxy)ethyl]- [ACD/Index Name]
Nα-Acetyl-N-[2-(2,6-dimethylphenoxy)ethyl]tryptophanamid [German] [ACD/IUPAC Name]
Nα-Acetyl-N-[2-(2,6-dimethylphenoxy)ethyl]tryptophanamide [ACD/IUPAC Name]
Nα-Acétyl-N-[2-(2,6-diméthylphénoxy)éthyl]tryptophaneamide [French] [ACD/IUPAC Name]
1009503-33-6 [RN]
2-(acetylamino)-N-[2-(2,6-dimethylphenoxy)ethyl]-3-(1H-indol-3-yl)propanamide
2-(acetylamino)-N-[2-(2,6-dimethylphenoxy)ethyl]-3-indol-3-ylpropanamide
2-acetamido-N-[2-(2,6-dimethylphenoxy)ethyl]-3-(1H-indol-3-yl)propanamide
2-Acetylamino-N-[2-(2,6-dimethyl-phenoxy)-ethyl]-3-(1H-indol-3-yl)-propionamide
AC1NKUQ8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3611/0153056 [DBID]
AO-080/43378467 [DBID]
BAS 14050807 [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: 731.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.8±3.0 kJ/mol
    Flash Point: 396.2±32.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 114.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 169.17
    ACD/KOC (pH 5.5): 1369.75
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 169.17
    ACD/KOC (pH 7.4): 1369.75
    Polar Surface Area: 83 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 330.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-015  (Modified Grain method)
    Subcooled liquid VP: 2.58E-012 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):  3.519
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.958E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2764
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9385  (months      )
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1315
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9439
 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):  3.44E-010 Pa (2.58E-012 mm Hg)
  Log Koa (Koawin est  ): 18.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+003 
       Octanol/air (Koa) model:  5.82E+005 
   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 = 275.0796 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.996 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.374E+005
      Log Koc:  5.528 

 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 = 1.987 (BCF = 97.01)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.641E+013  hours   (1.517E+012 days)
    Half-Life from Model Lake : 3.972E+014  hours   (1.655E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000109        0.933        1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.775           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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