ChemSpider 2D Image | (2,4-Dimethyl-1-oxido-3-pyridinyl){4'-methyl-4-[phenyl(3-pyridinyl)amino]-1,4'-bipiperidin-1'-yl}methanone | C30H37N5O2

(2,4-Dimethyl-1-oxido-3-pyridinyl){4'-methyl-4-[phenyl(3-pyridinyl)amino]-1,4'-bipiperidin-1'-yl}methanone

  • Molecular FormulaC30H37N5O2
  • Average mass499.647 Da
  • Monoisotopic mass499.294739 Da
  • ChemSpider ID8454094

More details:

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

(2,4-Dimethyl-1-oxido-3-pyridinyl){4'-methyl-4-[phenyl(3-pyridinyl)amino]-1,4'-bipiperidin-1'-yl}methanon [German] [ACD/IUPAC Name]
(2,4-Dimethyl-1-oxido-3-pyridinyl){4'-methyl-4-[phenyl(3-pyridinyl)amino]-1,4'-bipiperidin-1'-yl}methanone [ACD/IUPAC Name]
(2,4-dimethyl-1-oxidopyridin-3-yl){4'-methyl-4-[phenyl(pyridin-3-yl)amino]-1,4'-bipiperidin-1'-yl}methanone
(2,4-Diméthyl-1-oxydo-3-pyridinyl){4'-méthyl-4-[phényl(3-pyridinyl)amino]-1,4'-bipipéridin-1'-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, (2,4-dimethyl-1-oxido-3-pyridinyl)[4'-methyl-4-(phenyl-3-pyridinylamino)[1,4'-bipiperidin]-1'-yl]- [ACD/Index Name]
(2,4-Dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
(2,4-dimethyl-1-oxy-pyridin-3-yl)-[4'-methyl-4-(phenyl-pyridin-3-yl-amino)-[1,4']bipiperidinyl-1'-yl]-methanone
2,4-dimethyl-3-{4'-methyl-4-[phenyl(pyridin-3-yl)amino]-[1,4'-bipiperidine]-1'-carbonyl}-1??-pyridin-1-one
470689-87-3 [RN]
CHEMBL255858
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 726.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 393.4±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 148.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.52
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 30.58
ACD/KOC (pH 7.4): 251.46
Polar Surface Area: 65 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 417.5±7.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-016  (Modified Grain method)
    Subcooled liquid VP: 2.91E-013 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):  0.4393
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2078
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9750  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4505  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4423
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1500
 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):  3.88E-011 Pa (2.91E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.9790 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.918 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.531E+007
      Log Koc:  7.403 

 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 = 2.192 (BCF = 155.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.008E+012  hours   (8.368E+010 days)
    Half-Life from Model Lake : 2.191E+013  hours   (9.129E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00377         0.797        1000       
   Water     5.47            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  1.23            3.89e+004    0          
     Persistence Time: 5.82e+003 hr

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