ChemSpider 2D Image | 1,3-Phenylenebis[(4-methyl-1-piperidinyl)methanone] | C20H28N2O2

1,3-Phenylenebis[(4-methyl-1-piperidinyl)methanone]

  • Molecular FormulaC20H28N2O2
  • Average mass328.448 Da
  • Monoisotopic mass328.215088 Da
  • ChemSpider ID649802

More details:

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

[3-(4-Methyl-piperidine-1-carbonyl)-phenyl]-(4-methyl-piperidin-1-yl)-methanone
1,3-Phenylenbis[(4-methyl-1-piperidinyl)methanon] [German] [ACD/IUPAC Name]
1,3-Phenylenebis[(4-methyl-1-piperidinyl)methanone] [ACD/IUPAC Name]
1,3-Phénylènebis[(4-méthyl-1-pipéridinyl)méthanone] [French] [ACD/IUPAC Name]
benzene-1,3-diylbis[(4-methylpiperidin-1-yl)methanone]
Methanone, 1,1'-(1,3-phenylene)bis[1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
[3-(4-methylpiperidine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
1,1'-[1,3-phenylenedi(carbonyl)]bis(4-methylpiperidine)
4-METHYL-1-[3-(4-METHYLPIPERIDINE-1-CARBONYL)BENZOYL]PIPERIDINE
MFCD01115620
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00623009 [DBID]
EU-0076495 [DBID]
ZINC00183025 [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: 513.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 223.8±17.7 °C
    Index of Refraction: 1.552
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 56.01
    ACD/KOC (pH 5.5): 620.89
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 56.01
    ACD/KOC (pH 7.4): 620.89
    Polar Surface Area: 41 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 299.6±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-007 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):  21.96
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -8.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0115
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7217
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 11.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3178 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7303
      Log Koc:  3.864 

 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 = 1.626 (BCF = 42.27)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+007  hours   (7.029E+005 days)
    Half-Life from Model Lake :  1.84E+008  hours   (7.668E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00364         4.12         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.307           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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