ChemSpider 2D Image | 1-benzyl 4-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate | C18H26N2O5

1-benzyl 4-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate

  • Molecular FormulaC18H26N2O5
  • Average mass350.409 Da
  • Monoisotopic mass350.184174 Da
  • ChemSpider ID19562826

More details:

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

1,4-Piperazinedicarboxylic acid, 2-(hydroxymethyl)-, 4-(1,1-dimethylethyl) 1-(phenylmethyl) ester [ACD/Index Name]
1-Benzyl 4-(2-methyl-2-propanyl) 2-(hydroxymethyl)-1,4-piperazinedicarboxylate [ACD/IUPAC Name]
1-benzyl 4-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
1-Benzyl-4-(2-methyl-2-propanyl)-2-(hydroxymethyl)-1,4-piperazindicarboxylat [German] [ACD/IUPAC Name]
2-(Hydroxyméthyl)-1,4-pipérazinedicarboxylate de 1-benzyle et de 4-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
317365-33-6 [RN]
4-(1,1-Dimethylethyl) 1-(phenylmethyl) 2-(hydroxymethyl)-1,4-piperazinedicarboxylate
(R)-4-Boc-1-Cbz-2-Hydroxymethylpiperazine
[317365-33-6] [RN]
1217813-68-7 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 480.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 244.4±24.6 °C
    Index of Refraction: 1.542
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.41
    ACD/KOC (pH 5.5): 663.21
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.41
    ACD/KOC (pH 7.4): 663.21
    Polar Surface Area: 79 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 292.6±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-009  (Modified Grain method)
    Subcooled liquid VP: 3.28E-008 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):  66.94
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1540.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -12.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8427
   Biowin2 (Non-Linear Model)     :   0.7765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1650
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2521 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  677
      Log Koc:  2.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.735E+010  years  
  Kb Half-Life at pH 7: 1.735E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.421 (BCF = 2.634)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+011  hours   (1.087E+010 days)
    Half-Life from Model Lake : 2.847E+012  hours   (1.186E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.15e-006       3.82         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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