ChemSpider 2D Image | MFCD00089064 | C25H32N4O2

MFCD00089064

  • Molecular FormulaC25H32N4O2
  • Average mass420.547 Da
  • Monoisotopic mass420.252533 Da
  • ChemSpider ID857003

More details:

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

1-Piperidinecarboxamide, N,N'-(methylenedi-4,1-phenylene)bis- [ACD/Index Name]
38818-25-6 [RN]
MFCD00089064
N,N'-(Methylendi-4,1-phenylen)di(1-piperidincarboxamid) [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)di(1-piperidinecarboxamide) [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)di(1-pipéridinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)dipiperidine-1-carboxamide
4,4'-METHYLENEBIS(1,1-PENTAMETHYLENE-3-PHENYLUREA)
4,4'-METHYLENE-BIS(1,1-PENTAMETHYLENE-3-PHENYLUREA)
N-(4-{4-[(1-piperidinylcarbonyl)amino]benzyl}phenyl)-1-piperidinecarboxamide
More...

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

CBDivE_003710 [DBID]
EU-0074410 [DBID]
ZINC00640622 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.5±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 530.87
ACD/KOC (pH 5.5): 3105.60
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 530.88
ACD/KOC (pH 7.4): 3105.66
Polar Surface Area: 65 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 342.2±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-011 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):  0.04419
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045642 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 :   1.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -18.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6020
   Biowin2 (Non-Linear Model)     :   0.0842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1949  (months      )
   Biowin4 (Primary Survey Model) :   3.1724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3317
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2493
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 23.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  1.89E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1947 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   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    :  3.726E+005
      Log Koc:  5.571 

 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 = 3.549 (BCF = 3542)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+017  hours   (4.765E+015 days)
    Half-Life from Model Lake : 1.247E+018  hours   (5.198E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       3.81e-009       1.91         1000       
   Water     3.97            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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