ChemSpider 2D Image | 2-Methyl-2-propanyl {3-[4-(benzyloxy)phenyl]-1-(4-methyl-1-piperidinyl)-1-oxo-2-propanyl}carbamate | C27H36N2O4

2-Methyl-2-propanyl {3-[4-(benzyloxy)phenyl]-1-(4-methyl-1-piperidinyl)-1-oxo-2-propanyl}carbamate

  • Molecular FormulaC27H36N2O4
  • Average mass452.586 Da
  • Monoisotopic mass452.267517 Da
  • ChemSpider ID3850613

More details:

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

{3-[4-(Benzyloxy)phényl]-1-(4-méthyl-1-pipéridinyl)-1-oxo-2-propanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {3-[4-(benzyloxy)phenyl]-1-(4-methyl-1-piperidinyl)-1-oxo-2-propanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{3-[4-(benzyloxy)phenyl]-1-(4-methyl-1-piperidinyl)-1-oxo-2-propanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-(4-methyl-1-piperidinyl)-2-oxo-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
1097645-39-0 [RN]
AC1NFNZ8
AGN-PC-0552GR
AKOS022104300
MCULE-2784040188
MolPort-002-627-619
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 629.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.6±31.5 °C
    Index of Refraction: 1.550
    Molar Refractivity: 129.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6314.33
    ACD/KOC (pH 5.5): 18275.35
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6313.61
    ACD/KOC (pH 7.4): 18273.26
    Polar Surface Area: 68 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 405.9±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-009 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):  0.01972
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.141E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9525
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7750  (months      )
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2834
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5826
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3567 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+006
      Log Koc:  6.115 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.684 (BCF = 4826)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.774E+008  hours   (1.573E+007 days)
    Half-Life from Model Lake : 4.118E+009  hours   (1.716E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00597         2.94         1000       
   Water     3.47            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  42              1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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