ChemSpider 2D Image | 1-Methyl-3-piperidinyl 3,5-bis(2-methyl-2-propanyl)benzoate | C21H33NO2

1-Methyl-3-piperidinyl 3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC21H33NO2
  • Average mass331.492 Da
  • Monoisotopic mass331.251129 Da
  • ChemSpider ID2201842

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

1-Methyl-3-piperidinyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
1-Methyl-3-piperidinyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)benzoate de 1-méthyl-3-pipéridinyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, 1-methyl-3-piperidinyl ester [ACD/Index Name]
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate
[(3S)-1-methylpiperidin-3-yl] 3,5-ditert-butylbenzoate
1-methyl-3-piperidinyl 3,5-ditert-butylbenzoate
1-methylpiperidin-3-yl 3,5-di-tert-butylbenzoate
3,5-Di-tert-butyl-benzoic acid 1-methyl-piperidin-3-yl ester
497942-26-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/41272968 [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: 400.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 109.9±19.6 °C
    Index of Refraction: 1.523
    Molar Refractivity: 99.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 24.58
    ACD/KOC (pH 5.5): 57.31
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1028.78
    ACD/KOC (pH 7.4): 2398.61
    Polar Surface Area: 30 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 38.5±5.0 dyne/cm
    Molar Volume: 326.8±5.0 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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.4645
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.562 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 :   1.18E-007  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1908
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9278  (months      )
   Biowin4 (Primary Survey Model) :   3.0035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0193
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.0703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1478 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.914E+004
      Log Koc:  4.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.931E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.587  years  
  Kb Half-Life at pH 7:      55.872  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.028 (BCF = 1.067e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.725E+004  hours   (3219 days)
    Half-Life from Model Lake : 8.429E+005  hours   (3.512E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0161          2.54         1000       
   Water     2.38            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

    Click to predict properties on the Chemicalize site


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