ChemSpider 2D Image | (S)-tert-Butyl 2-((1H-indol-3-yl)methyl)piperazine-1-carboxylate | C18H25N3O2

(S)-tert-Butyl 2-((1H-indol-3-yl)methyl)piperazine-1-carboxylate

  • Molecular FormulaC18H25N3O2
  • Average mass315.410 Da
  • Monoisotopic mass315.194672 Da
  • ChemSpider ID16498328
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(1H-Indol-3-ylméthyl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(S)-tert-Butyl 2-((1H-indol-3-yl)methyl)piperazine-1-carboxylate
1-Piperazinecarboxylic acid, 2-(1H-indol-3-ylmethyl)-, 1,1-dimethylethyl ester, (2S)- [ACD/Index Name]
2-Methyl-2-propanyl (2S)-2-(1H-indol-3-ylmethyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-(1H-indol-3-ylmethyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
947685-14-5 [RN]
(2S)-1-(tert-Butoxycarbonyl)-2-[(1H-indol-3-yl)methyl]piperazine
(2S)-2-[(1H-Indol-3-yl)methyl]piperazine
(2S)-2-[(1H-Indol-3-yl)methyl]piperazine N1-BOC protected
(2S)-2-[(1H-Indol-3-yl)methyl]piperazine, N1-BOC protected
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  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 482.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.3±23.2 °C
Index of Refraction: 1.590
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 8.11
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 52.29
ACD/KOC (pH 7.4): 405.54
Polar Surface Area: 57 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 271.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.22E-007 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):  157.9
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.3782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.4076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1106
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4791
 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):  6.96E-005 Pa (5.22E-007 mm Hg)
  Log Koa (Koawin est  ): 16.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.3476 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.115 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.277E+004
      Log Koc:  4.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.813E-015  L/mol-sec
  Kb Half-Life at pH 8: 2.492E+012  years  
  Kb Half-Life at pH 7: 2.492E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.832 (BCF = 67.92)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.998E+011  hours   (4.166E+010 days)
    Half-Life from Model Lake : 1.091E+013  hours   (4.545E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.6e-008        0.804        1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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