ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)(3,4,5-triethoxyphenyl)methanone | C25H33NO4

(4-Benzyl-1-piperidinyl)(3,4,5-triethoxyphenyl)methanone

  • Molecular FormulaC25H33NO4
  • Average mass411.534 Da
  • Monoisotopic mass411.240967 Da
  • ChemSpider ID950656

More details:

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

(4-Benzyl-1-piperidinyl)(3,4,5-triethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(3,4,5-triethoxyphenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(3,4,5-triéthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-piperidin-1-yl)-(3,4,5-triethoxy-phenyl)-methanone
Methanone, [4-(phenylmethyl)-1-piperidinyl](3,4,5-triethoxyphenyl)- [ACD/Index Name]
(4-benzylpiperidin-1-yl)(3,4,5-triethoxyphenyl)methanone
(4-benzylpiperidin-1-yl)-(3,4,5-triethoxyphenyl)methanone
349400-87-9 [RN]
4-benzyl-1-(3,4,5-triethoxybenzoyl)piperidine
4-benzyl-1-[(3,4,5-triethoxyphenyl)carbonyl]piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01130161 [DBID]
ZINC00851816 [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: 568.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 297.8±30.1 °C
    Index of Refraction: 1.551
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.37
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2092.02
    ACD/KOC (pH 5.5): 8288.16
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2092.02
    ACD/KOC (pH 7.4): 8288.16
    Polar Surface Area: 48 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 374.4±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-011  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.09428
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.595E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -10.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3403
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0083  (months      )
   Biowin4 (Primary Survey Model) :   3.6271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4428
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3707
 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):  1.32E-006 Pa (9.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  1.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.8395 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.802E+005
      Log Koc:  5.681 

 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 = 3.303 (BCF = 2010)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+009  hours   (8.652E+007 days)
    Half-Life from Model Lake : 2.265E+010  hours   (9.439E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000269        1.81         1000       
   Water     5.35            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  25.1            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

    Click to predict properties on the Chemicalize site


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