ChemSpider 2D Image | tert-butyl 4-(cyclopropylcarbonyl)-1-piperazinecarboxylate | C13H22N2O3

tert-butyl 4-(cyclopropylcarbonyl)-1-piperazinecarboxylate

  • Molecular FormulaC13H22N2O3
  • Average mass254.325 Da
  • Monoisotopic mass254.163040 Da
  • ChemSpider ID839075

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

1-Piperazinecarboxylic acid, 4-(cyclopropylcarbonyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(cyclopropylcarbonyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(cyclopropylcarbonyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(Cyclopropylcarbonyl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
414910-15-9 [RN]
MFCD03930967 [MDL number]
tert-Butyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
tert-butyl 4-(cyclopropylcarbonyl)-1-piperazinecarboxylate
[414910-15-9] [RN]
2,7-Bis[N-(1-naphthyl)anilino]-9,9'-spirobi[9H-fluorene]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 388.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.7±25.9 °C
    Index of Refraction: 1.530
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.27
    ACD/KOC (pH 5.5): 197.04
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.27
    ACD/KOC (pH 7.4): 197.04
    Polar Surface Area: 50 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 216.3±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00016 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):  991.5
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.670E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -8.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7322
   Biowin2 (Non-Linear Model)     :   0.7981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2383
   Biowin6 (MITI Non-Linear Model):   0.1462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9854
 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):  0.0213 Pa (0.00016 mm Hg)
  Log Koa (Koawin est  ): 9.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.000991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00505 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.0734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0777 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.1
      Log Koc:  2.739 

 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 = 0.520 (BCF = 3.315)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.956E+006  hours   (1.649E+005 days)
    Half-Life from Model Lake : 4.316E+007  hours   (1.798E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00262         5.7          1000       
   Water     31.2            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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