ChemSpider 2D Image | Benzyl [2-(1-piperazinyl)ethyl]carbamate | C14H21N3O2

Benzyl [2-(1-piperazinyl)ethyl]carbamate

  • Molecular FormulaC14H21N3O2
  • Average mass263.335 Da
  • Monoisotopic mass263.163391 Da
  • ChemSpider ID1246626

More details:

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

[2-(1-Pipérazinyl)éthyl]carbamate de benzyle [French] [ACD/IUPAC Name]
302557-33-1 [RN]
Benzyl (2-(piperazin-1-yl)ethyl)carbamate
Benzyl [2-(1-piperazinyl)ethyl]carbamate [ACD/IUPAC Name]
Benzyl [2-(piperazin-1-yl)ethyl]carbamate
Benzyl-[2-(1-piperazinyl)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-(1-piperazinyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
Phenylmethyl N-[2-(1-piperazinyl)ethyl]carbamate
(2-Piperazin-1-yl-ethyl)carbamic acid benzyl ester
(2-PIPERAZIN-1-YL-ETHYL)CARBAMICACIDBENZYLESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 439.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.4±27.3 °C
Index of Refraction: 1.535
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.00
Polar Surface Area: 54 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 237.1±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  4.79e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6872e+005 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 :   6.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.7241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0032
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7559
 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):  0.00345 Pa (2.59E-005 mm Hg)
  Log Koa (Koawin est  ): 14.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  52.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0304 
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0645 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6628
      Log Koc:  3.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.392E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.779  years  
  Kb Half-Life at pH 7:     157.795  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+012  hours   (6.479E+010 days)
    Half-Life from Model Lake : 1.696E+013  hours   (7.068E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.48e-009       1.26         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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