ChemSpider 2D Image | N,N'-1,3-Phenylenebis(4-methyl-1-piperidinecarboxamide) | C20H30N4O2

N,N'-1,3-Phenylenebis(4-methyl-1-piperidinecarboxamide)

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID568314

More details:






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

1-Piperidinecarboxamide, N,N'-1,3-phenylenebis[4-methyl- [ACD/Index Name]
N,N'-1,3-Phenylenbis(4-methyl-1-piperidincarboxamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Phenylenebis(4-methyl-1-piperidinecarboxamide) [ACD/IUPAC Name]
N,N'-1,3-Phénylènebis(4-méthyl-1-pipéridinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-1,3-Phenylenebis(4-methylpiperidine-1-carboxamide)
(4-methylpiperidyl)-N-{3-[(4-methylpiperidyl)carbonylamino]phenyl}carboxamide
330631-73-7 [RN]
4-METHYL-N-[3-(4-METHYLPIPERIDINE-1-CARBONYLAMINO)PHENYL]PIPERIDINE-1-CARBOXAMIDE
4-methyl-N-[3-[(4-methylpiperidine-1-carbonyl)amino]phenyl]piperidine-1-carboxamide
4-methyl-N-{3-[(4-methylpiperidine-1-carbonyl)amino]phenyl}piperidine-1-carboxamide
More...

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

A0428/0019825 [DBID]
BAS 04847354 [DBID]
MLS000072773 [DBID]
SMR000012958 [DBID]
ZINC00716716 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 605.3±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±30.4 °C
Index of Refraction: 1.602
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.38
ACD/KOC (pH 5.5): 1353.54
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.38
ACD/KOC (pH 7.4): 1353.55
Polar Surface Area: 65 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 302.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  3.247
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -17.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5769
   Biowin2 (Non-Linear Model)     :   0.1109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5860
 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-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 20.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  1.75E+008 
   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 = 232.6974 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  1.432E+004
      Log Koc:  4.156 

 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 = 2.212 (BCF = 162.8)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.355E+015  hours   (2.231E+014 days)
    Half-Life from Model Lake : 5.842E+016  hours   (2.434E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       1.24e-009       1.1          1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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