ChemSpider 2D Image | oxolan-2-ylmethyl 2-(3-oxopiperazin-2-yl)acetate | C11H18N2O4

oxolan-2-ylmethyl 2-(3-oxopiperazin-2-yl)acetate

  • Molecular FormulaC11H18N2O4
  • Average mass242.272 Da
  • Monoisotopic mass242.126663 Da
  • ChemSpider ID2268767

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

(3-Oxo-2-pipérazinyl)acétate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
(3-Oxo-piperazin-2-yl)-acetic acid tetrahydro-furan-2-ylmethyl ester
(OXOLAN-2-YL)METHYL 2-(3-OXOPIPERAZIN-2-YL)ACETATE
1008015-25-5 [RN]
2-Piperazineacetic acid, 3-oxo-, (tetrahydro-2-furanyl)methyl ester [ACD/Index Name]
oxolan-2-ylmethyl 2-(3-oxopiperazin-2-yl)acetate
Tetrahydro-2-furanylmethyl (3-oxo-2-piperazinyl)acetate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl-(3-oxo-2-piperazinyl)acetat [German] [ACD/IUPAC Name]
(tetrahydrofuran-2-yl)methyl 2-(3-oxopiperazin-2-yl)acetate
tetrahydro-2-furanylmethyl 2-(3-oxo-2-piperazinyl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12432351 [DBID]
MFCD05666827 [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: 457.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.7±25.9 °C
    Index of Refraction: 1.479
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.88
    ACD/LogD (pH 5.5): -2.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.01
    Polar Surface Area: 77 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 208.4±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 3.65E-006 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):  8014
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.296E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -14.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8230
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7188
   Biowin6 (MITI Non-Linear Model):   0.5633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1091
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000487 Pa (3.65E-006 mm Hg)
  Log Koa (Koawin est  ): 13.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00616 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9263 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18
      Log Koc:  1.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.670E-002  L/mol-sec
  Kb Half-Life at pH 8:     218.566  days   
  Kb Half-Life at pH 7:       5.984  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.895E+012  hours   (1.623E+011 days)
    Half-Life from Model Lake : 4.249E+013  hours   (1.77E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.1e-009        2.09         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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