ChemSpider 2D Image | 2-Methyl-2-propanyl 3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]-1-piperazinecarboxylate | C20H28N2O5

2-Methyl-2-propanyl 3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]-1-piperazinecarboxylate

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID4116991

More details:






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

2-Methyl-2-propanyl 3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-3-oxo-, 3-phenylpropyl ester [ACD/Index Name]
3-Oxo-2-[2-oxo-2-(3-phénylpropoxy)éthyl]-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1008272-56-7 [RN]
3-phenylpropyl 2-{1-[(tert-butyl)oxycarbonyl]-3-oxopiperazin-2-yl}acetate
C20H28N2O5
MFCD07127736
tert-butyl 3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]-1-piperazinecarboxylate
tert-butyl 3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate

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

ASN 13340196 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 554.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.2±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.94
ACD/KOC (pH 5.5): 538.82
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.94
ACD/KOC (pH 7.4): 538.82
Polar Surface Area: 85 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 328.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  19.76
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.827E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -10.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0310
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1416  (months      )
   Biowin4 (Primary Survey Model) :   3.7155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2735
   Biowin6 (MITI Non-Linear Model):   0.1165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6362
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  3.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8248 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7770
      Log Koc:  3.890 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.406 (BCF = 25.45)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+009  hours   (5.073E+007 days)
    Half-Life from Model Lake : 1.328E+010  hours   (5.534E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.00018         5.6          1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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