ChemSpider 2D Image | 2-[4-(2-{[2-(1H-Indol-3-yl)ethyl]amino}-2-oxoethyl)-1,4-diazepan-1-yl]-N-(2-methyl-2-propanyl)acetamide | C23H35N5O2

2-[4-(2-{[2-(1H-Indol-3-yl)ethyl]amino}-2-oxoethyl)-1,4-diazepan-1-yl]-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC23H35N5O2
  • Average mass413.556 Da
  • Monoisotopic mass413.279083 Da
  • ChemSpider ID7420914

More details:

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

1H-1,4-Diazepine-1,4(5H)-diacetamide, N1-(1,1-dimethylethyl)tetrahydro-N4-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
2-[4-(2-{[2-(1H-Indol-3-yl)ethyl]amino}-2-oxoethyl)-1,4-diazepan-1-yl]-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(2-{[2-(1H-Indol-3-yl)ethyl]amino}-2-oxoethyl)-1,4-diazepan-1-yl]-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-[4-(2-{[2-(1H-Indol-3-yl)éthyl]amino}-2-oxoéthyl)-1,4-diazépan-1-yl]-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 692.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 372.5±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 33.43
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 25.62
ACD/KOC (pH 7.4): 342.20
Polar Surface Area: 80 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 365.6±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  137.4
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9139e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.832E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -17.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4312
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3803  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1335
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1434
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (Koawin est  ): 19.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  4.46E+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 = 406.5393 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.943 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    :  4.076E+005
      Log Koc:  5.610 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.925E+016  hours   (1.219E+015 days)
    Half-Life from Model Lake : 3.191E+017  hours   (1.33E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.76e-007       0.631        1000       
   Water     37.8            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 2.05e+003 hr

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