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ChemSpider 2D Image | Butyl (3-oxo-2-piperazinyl)acetate | C10H18N2O3

Butyl (3-oxo-2-piperazinyl)acetate

  • Molecular FormulaC10H18N2O3
  • Average mass214.262 Da
  • Monoisotopic mass214.131744 Da
  • ChemSpider ID2556385

More details:

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

(3-Oxo-2-pipérazinyl)acétate de butyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 3-oxo-, butyl ester [ACD/Index Name]
90973-88-9 [RN]
Butyl (3-oxo-2-piperazinyl)acetate [ACD/IUPAC Name]
butyl 2-(3-oxopiperazin-2-yl)acetate
Butyl-(3-oxo-2-piperazinyl)acetat [German] [ACD/IUPAC Name]
(3-Oxo-piperazin-2-yl)-acetic acid butyl ester
butyl (3-oxopiperazin-2-yl)acetate
butyl 2-(3-oxo-2-piperazinyl)acetate
butyl2-(3-oxo-2-piperazinyl)acetate
More...

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

MFCD02942036 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 381.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.3±23.7 °C
    Index of Refraction: 1.456
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.67
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.68
    Polar Surface Area: 67 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 202.1±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
    Subcooled liquid VP: 2E-005 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):  1745
       log Kow used: 0.02 (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 :   3.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -10.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2921
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1344  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2853  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8283
   Biowin6 (MITI Non-Linear Model):   0.8128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1234
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2344 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.17
      Log Koc:  1.978 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.374E+009  hours   (9.892E+007 days)
    Half-Life from Model Lake :  2.59E+010  hours   (1.079E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.87e-006       2.42         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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