ChemSpider 2D Image | (S)-N-1-Boc-2-Isopropylpiperazine | C12H24N2O2

(S)-N-1-Boc-2-Isopropylpiperazine

  • Molecular FormulaC12H24N2O2
  • Average mass228.331 Da
  • Monoisotopic mass228.183777 Da
  • ChemSpider ID16498305

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Isopropyl-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(S)-N-1-Boc-2-Isopropylpiperazine
(S)-tert-butyl 2-isopropylpiperazine-1-carboxylate
2-Methyl-2-propanyl (2S)-2-isopropyl-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-isopropyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
674792-05-3 [RN]
MFCD03787918 [MDL number]
(2S)-1-N-boc-2-isopropylpiperazine
(2S)-2-Isopropylpiperazine N1-BOC protected
(2S)-2-Isopropylpiperazine, N1-BOC protected
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52424
      36/37/38 Alfa Aesar H52424
      H315-H319-H335 Alfa Aesar H52424
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52424
      Warning Alfa Aesar H52424
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52424

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

Density: 1.0±0.1 g/cm3
Boiling Point: 298.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 134.2±20.4 °C
Index of Refraction: 1.462
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.25
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 11.91
ACD/KOC (pH 7.4): 151.77
Polar Surface Area: 42 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 232.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00087  (Modified Grain method)
    Subcooled liquid VP: 0.00317 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):  2675
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24756 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 :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.772E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6883
   Biowin2 (Non-Linear Model)     :   0.5405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1133
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  0.423 Pa (0.00317 mm Hg)
  Log Koa (Koawin est  ): 10.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-006 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000256 
       Mackay model           :  0.000568 
       Octanol/air (Koa) model:  0.484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9195 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974.6
      Log Koc:  2.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.537E-023  L/mol-sec
  Kb Half-Life at pH 8: 8.657E+020  years  
  Kb Half-Life at pH 7: 8.657E+021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.169 (BCF = 14.76)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.411E+006  hours   (2.671E+005 days)
    Half-Life from Model Lake : 6.994E+007  hours   (2.914E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00115         2.12         1000       
   Water     16.8            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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