ChemSpider 2D Image | 2,2'-(1,4-Piperazinediyl)bis[N-(3-methoxyphenyl)acetamide] | C22H28N4O4

2,2'-(1,4-Piperazinediyl)bis[N-(3-methoxyphenyl)acetamide]

  • Molecular FormulaC22H28N4O4
  • Average mass412.482 Da
  • Monoisotopic mass412.211060 Da
  • ChemSpider ID17534708

More details:

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

1,4-Piperazinediacetamide, N1,N4-bis(3-methoxyphenyl)- [ACD/Index Name]
2,2'-(1,4-Piperazindiyl)bis[N-(3-methoxyphenyl)acetamid] [German] [ACD/IUPAC Name]
2,2'-(1,4-Piperazinediyl)bis[N-(3-methoxyphenyl)acetamide] [ACD/IUPAC Name]
2,2'-(1,4-Pipérazinediyl)bis[N-(3-méthoxyphényl)acétamide] [French] [ACD/IUPAC Name]
2,2'-(piperazine-1,4-diyl)bis(N-(3-methoxyphenyl)acetamide)
2,2'-piperazine-1,4-diylbis[N-(3-methoxyphenyl)acetamide]
2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
924965-92-4 [RN]
N-(3-methoxyphenyl)-2-(4-{[(3-methoxyphenyl)carbamoyl]methyl}piperazin-1-yl)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 670.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.4±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 116.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 24.13
    ACD/KOC (pH 5.5): 322.66
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.90
    ACD/KOC (pH 7.4): 386.35
    Polar Surface Area: 83 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 333.7±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 7.02E-012 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):  283.4
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3725.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -17.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8248
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2033
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4440
 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):  9.36E-010 Pa (7.02E-012 mm Hg)
  Log Koa (Koawin est  ): 18.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+003 
       Octanol/air (Koa) model:  4.83E+005 
   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 = 389.4246 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.776 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    :  8496
      Log Koc:  3.929 

 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 = 0.162 (BCF = 1.452)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.251E+015  hours   (3.021E+014 days)
    Half-Life from Model Lake :  7.91E+016  hours   (3.296E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.18e-007       0.659        1000       
   Water     45.4            4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

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