ChemSpider 2D Image | 1-BOC-4-(2-hydroxyethyl)piperazine | C11H22N2O3

1-BOC-4-(2-hydroxyethyl)piperazine

  • Molecular FormulaC11H22N2O3
  • Average mass230.304 Da
  • Monoisotopic mass230.163040 Da
  • ChemSpider ID642891

More details:

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

1-BOC-4-(2-hydroxyethyl)piperazine
1-Piperazinecarboxylic acid, 4-(2-hydroxyethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(2-hydroxyethyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(2-hydroxyethyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(2-Hydroxyéthyl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-(2-Hydroxyethyl)-1-piperazinecarboxylic acid, 1,1-dimethylethyl ester
77279-24-4 [RN]
MFCD00728947 [MDL number]
Tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
[4-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxy]-2-piperazinylidene]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 333.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.8±6.0 kJ/mol
Flash Point: 155.5±25.1 °C
Index of Refraction: 1.493
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.50
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 59.43
Polar Surface Area: 53 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 210.8±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-005 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):  7771
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -12.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4870
   Biowin2 (Non-Linear Model)     :   0.1110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3064
   Biowin6 (MITI Non-Linear Model):   0.2180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1070
 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):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 12.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6471 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.35
      Log Koc:  1.404 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+011  hours   (5.886E+009 days)
    Half-Life from Model Lake : 1.541E+012  hours   (6.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.89e-008       2.09         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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