ChemSpider 2D Image | 1-[4-(3-Butoxy-2-hydroxypropyl)-1-piperazinyl]ethanone | C13H26N2O3

1-[4-(3-Butoxy-2-hydroxypropyl)-1-piperazinyl]ethanone

  • Molecular FormulaC13H26N2O3
  • Average mass258.357 Da
  • Monoisotopic mass258.194336 Da
  • ChemSpider ID559380

More details:

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

1-[4-(3-Butoxy-2-hydroxypropyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(3-Butoxy-2-hydroxypropyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-[4-(3-Butoxy-2-hydroxypropyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
1-[4-(3-Butoxy-2-hydroxy-propyl)-piperazin-1-yl]-ethanone
Ethanone, 1-[4-(3-butoxy-2-hydroxypropyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-acetyl-1-piperazinyl)-3-butoxy-2-propanol
1-[4-(3-BUTOXY-2-HYDROXYPROPYL)PIPERAZIN-1-YL]ETHAN-1-ONE
1-[4-(3-butoxy-2-hydroxypropyl)piperazin-1-yl]ethanone
329227-77-2 [RN]
AC1LD949
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-083/15505016 [DBID]
BAS 02937516 [DBID]
EU-0074641 [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: 417.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±6.0 kJ/mol
    Flash Point: 206.5±28.7 °C
    Index of Refraction: 1.489
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.56
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.34
    ACD/KOC (pH 7.4): 63.63
    Polar Surface Area: 53 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 244.2±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  4535
       log Kow used: -0.75 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -14.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.3408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7689  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4241
   Biowin6 (MITI Non-Linear Model):   0.2775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9240
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 14.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  38.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.3396 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+013  hours   (1.421E+012 days)
    Half-Life from Model Lake :  3.72E+014  hours   (1.55E+013 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       1.25e-009       1.69         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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