ChemSpider 2D Image | 2-Methyl-2-propanyl 4-({(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-3-phenyl-2-propanyl}carbamoyl)-1-piperazinecarboxylate | C27H36N4O5

2-Methyl-2-propanyl 4-({(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-3-phenyl-2-propanyl}carbamoyl)-1-piperazinecarboxylate

  • Molecular FormulaC27H36N4O5
  • Average mass496.599 Da
  • Monoisotopic mass496.268585 Da
  • ChemSpider ID17481306

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Piperazinecarboxylic acid, 4-[[[(1S)-2-[[(4-methoxyphenyl)methyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-({(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-3-phenyl-2-propanyl}carbamoyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-({(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-3-phenyl-2-propanyl}carbamoyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-({(2S)-1-[(4-Méthoxybenzyl)amino]-1-oxo-3-phényl-2-propanyl}carbamoyl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-[1-(4-Methoxy-benzylcarbamoyl)-2-phenyl-ethylcarbamoyl]-piperazine-1-carboxylic acid tert-butyl ester
956972-80-8 [RN]
tert-butyl 4-({(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-3-phenylpropan-2-yl}carbamoyl)piperazine-1-carboxylate
tert-butyl 4-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperazine-1-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 753.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.8±3.0 kJ/mol
    Flash Point: 409.5±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 136.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.12
    ACD/KOC (pH 5.5): 1621.41
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.11
    ACD/KOC (pH 7.4): 1621.31
    Polar Surface Area: 100 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 417.1±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-016  (Modified Grain method)
    Subcooled liquid VP: 6.97E-013 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):  0.3207
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6987 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -20.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9316
   Biowin2 (Non-Linear Model)     :   0.9282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6777  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4268
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6220
 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):  9.29E-011 Pa (6.97E-013 mm Hg)
  Log Koa (Koawin est  ): 24.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+004 
       Octanol/air (Koa) model:  1.15E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0374 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.899E+005
      Log Koc:  5.591 

 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 = 2.339 (BCF = 218.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.794E+019  hours   (1.164E+018 days)
    Half-Life from Model Lake : 3.048E+020  hours   (1.27E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       2.21e-010       3.06         1000       
   Water     4.1             4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 8.07e+003 hr

    Click to predict properties on the Chemicalize site


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