ChemSpider 2D Image | Butyl 4-(1-piperidinyl)benzoate | C16H23NO2

Butyl 4-(1-piperidinyl)benzoate

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID2116149

More details:

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

4-(1-Pipéridinyl)benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-piperidinyl)-, butyl ester [ACD/Index Name]
Butyl 4-(1-piperidinyl)benzoate [ACD/IUPAC Name]
Butyl 4-(piperidin-1-yl)benzoate
Butyl-4-(1-piperidinyl)benzoat [German] [ACD/IUPAC Name]
132884-54-9 [RN]
AC1MDLZM
ACMC-20mupk
AGN-PC-0KLY86
butyl 4-piperidin-1-ylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0016315.P001 [DBID]
CBMicro_016318 [DBID]
ZINC03880230 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 395.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 139.0±14.0 °C
    Index of Refraction: 1.528
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 575.37
    ACD/KOC (pH 5.5): 3276.91
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 583.27
    ACD/KOC (pH 7.4): 3321.94
    Polar Surface Area: 30 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 249.1±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  0.6911
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.161E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7005
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.3912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3680
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.000785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5506 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1733
      Log Koc:  3.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.790E-004  L/mol-sec
  Kb Half-Life at pH 8:      37.931  years  
  Kb Half-Life at pH 7:     379.308  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.331 (BCF = 2144)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      713.3  hours   (29.72 days)
    Half-Life from Model Lake :       7917  hours   (329.9 days)

 Removal In Wastewater Treatment:
    Total removal:              83.99  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           3.31         1000       
   Water     15.5            360          1000       
   Soil      54.8            720          1000       
   Sediment  29.4            3.24e+003    0          
     Persistence Time: 637 hr

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