ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)bis(4-ethyl-1-piperazinecarboxamide) | C27H38N6O2

N,N'-(Methylenedi-4,1-phenylene)bis(4-ethyl-1-piperazinecarboxamide)

  • Molecular FormulaC27H38N6O2
  • Average mass478.630 Da
  • Monoisotopic mass478.305634 Da
  • ChemSpider ID981546

More details:

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

1-Piperazinecarboxamide, N,N'-(methylenedi-4,1-phenylene)bis[4-ethyl- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)bis(4-ethyl-1-piperazincarboxamid) [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)bis(4-ethyl-1-piperazinecarboxamide) [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)bis(4-éthyl-1-pipérazinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)bis(4-ethylpiperazine-1-carboxamide)
(4-ethylpiperazinyl)-N-[4-({4-[(4-ethylpiperazinyl)carbonylamino]phenyl}methyl)phenyl]carboxamide
369395-53-9 [RN]
4-ethyl-N-[4-[[4-[(4-ethylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
AC1LMN50
AGN-PC-0K1BXN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03310165 [DBID]
MLS000112777 [DBID]
SMR000108686 [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: 708.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 382.0±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 140.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): -0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 22.59
    ACD/KOC (pH 7.4): 251.26
    Polar Surface Area: 71 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 399.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-016  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  2.975
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -25.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1638
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5126  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6140
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2661
 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):  9.12E-011 Pa (6.84E-013 mm Hg)
  Log Koa (Koawin est  ): 28.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+004 
       Octanol/air (Koa) model:  3.66E+015 
   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 = 318.1595 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.205 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    :  6.56E+005
      Log Koc:  5.817 

 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 = 1.570 (BCF = 37.18)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.773E+023  hours   (3.656E+022 days)
    Half-Life from Model Lake : 9.571E+024  hours   (3.988E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       8.98e-015       0.807        1000       
   Water     7.19            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.178           3.89e+004    0          
     Persistence Time: 6.34e+003 hr

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