ChemSpider 2D Image | N-(2-(1H-Indol-3-yl)ethyl)pivalamide | C15H20N2O

N-(2-(1H-Indol-3-yl)ethyl)pivalamide

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID596468

More details:

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

15776-48-4 [RN]
N-(2-(1H-Indol-3-yl)ethyl)pivalamide
N-[2-(1H-Indol-3-yl)ethyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-(1H-indol-3-yl)ethyl]-2,2-dimethyl- [ACD/Index Name]
[15776-48-4] [RN]
3-N-Cbz-Aminopiperidine
MFCD00716927
N-(2-indol-3-ylethyl)-2,2-dimethylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_004228 [DBID]
ZERO/003226 [DBID]
ZINC00051337 [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: 483.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.3±24.0 °C
Index of Refraction: 1.585
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.53
ACD/KOC (pH 5.5): 1003.49
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.53
ACD/KOC (pH 7.4): 1003.49
Polar Surface Area: 45 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 223.2±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  80.5
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7121
   Biowin2 (Non-Linear Model)     :   0.7473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8777
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 13.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  5.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9502 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.578E+004
      Log Koc:  4.198 

 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 = 1.554 (BCF = 35.77)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.061E+008  hours   (3.776E+007 days)
    Half-Life from Model Lake : 9.885E+009  hours   (4.119E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.52e-005       1.21         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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