ChemSpider 2D Image | 2-(1-Piperidinyl)ethyl 3,5-bis(2-methyl-2-propanyl)benzoate | C22H35NO2

2-(1-Piperidinyl)ethyl 3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID3657594

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

2-(1-Piperidinyl)ethyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
2-(1-Piperidinyl)ethyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)benzoate de 2-(1-pipéridinyl)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, 2-(1-piperidinyl)ethyl ester [ACD/Index Name]
14377-54-9 [RN]
2-(1-piperidinyl)ethyl 3,5-ditert-butylbenzoate
2-(piperidin-1-yl)ethyl 3,5-di-tert-butylbenzoate
2-piperidin-1-ylethyl 3,5-ditert-butylbenzoate
AC1NAWN4
AGN-PC-0LBHD4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/41690586 [DBID]
ChemDiv3_004960 [DBID]
EU-0082587 [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: 432.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 119.4±19.6 °C
    Index of Refraction: 1.505
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.99
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 95.46
    ACD/KOC (pH 5.5): 167.71
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 4646.12
    ACD/KOC (pH 7.4): 8162.14
    Polar Surface Area: 30 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 350.7±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) =  6.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  397.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
        Subcooled liquid VP: 9.71E-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):  0.1261
           log Kow used: 6.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0342 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 :   1.57E-007  atm-m3/mole
       Group Method:   9.96E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.850E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.71  (KowWin est)
      Log Kaw used:  -5.193  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.903
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1841
       Biowin2 (Non-Linear Model)     :   0.0297
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8968  (months      )
       Biowin4 (Primary Survey Model) :   2.9833  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3029
       Biowin6 (MITI Non-Linear Model):   0.0740
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0472
     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):  0.00129 Pa (9.71E-006 mm Hg)
      Log Koa (Koawin est  ): 11.903
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00232 
           Octanol/air (Koa) model:  0.196 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0772 
           Mackay model           :  0.156 
           Octanol/air (Koa) model:  0.94 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 107.2719 E-12 cm3/molecule-sec
          Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.197 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.242E+005
          Log Koc:  5.094 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.096E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.048  years  
      Kb Half-Life at pH 7:      10.481  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.463 (BCF = 2.905e+004)
           log Kow used: 6.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.96E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.093E+005  hours   (4553 days)
        Half-Life from Model Lake : 1.192E+006  hours   (4.968E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.66  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.89  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       0.0123          2.39         1000       
       Water     1.59            1.44e+003    1000       
       Soil      37.7            2.88e+003    1000       
       Sediment  60.7            1.3e+004     0          
         Persistence Time: 5.11e+003 hr
    
    
    
    
                        

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