ChemSpider 2D Image | 2-Methyl-2-propanyl 2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinecarboxylate | C17H28N2O5

2-Methyl-2-propanyl 2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinecarboxylate

  • Molecular FormulaC17H28N2O5
  • Average mass340.415 Da
  • Monoisotopic mass340.199829 Da
  • ChemSpider ID4116996

More details:

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

2-[2-(Cyclohexyloxy)-2-oxoéthyl]-3-oxo-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazincarboxylat [German] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-3-oxo-, cyclohexyl ester [ACD/Index Name]
1009005-62-2 [RN]
cyclohexyl 2-{1-[(tert-butyl)oxycarbonyl]-3-oxopiperazin-2-yl}acetate
MFCD07127741
tert-butyl 2-(2-cyclohexyloxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
tert-butyl 2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinecarboxylate
tert-butyl 2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxopiperazine-1-carboxylate

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

ASN 13340203 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 497.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.7±24.6 °C
    Index of Refraction: 1.519
    Molar Refractivity: 88.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.23
    ACD/KOC (pH 5.5): 244.44
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.23
    ACD/KOC (pH 7.4): 244.44
    Polar Surface Area: 85 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 46.0±5.0 dyne/cm
    Molar Volume: 289.9±5.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.47E-007 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):  74.72
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4813.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.954E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4075
   Biowin6 (MITI Non-Linear Model):   0.2197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8681
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3410 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1238
      Log Koc:  3.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.202E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.226  years  
  Kb Half-Life at pH 7:      52.263  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.082 (BCF = 12.08)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.078E+007  hours   (3.782E+006 days)
    Half-Life from Model Lake : 9.903E+008  hours   (4.126E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000351        5.31         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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