ChemSpider 2D Image | 2,2'-(1,4-Piperazinediyl)bis[N-(2,6-dimethylphenyl)acetamide] | C24H32N4O2

2,2'-(1,4-Piperazinediyl)bis[N-(2,6-dimethylphenyl)acetamide]

  • Molecular FormulaC24H32N4O2
  • Average mass408.536 Da
  • Monoisotopic mass408.252533 Da
  • ChemSpider ID2174721

More details:

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

1,4-Piperazinediacetamide, N1,N4-bis(2,6-dimethylphenyl)- [ACD/Index Name]
2,2'-(1,4-Piperazindiyl)bis[N-(2,6-dimethylphenyl)acetamid] [German] [ACD/IUPAC Name]
2,2'-(1,4-Piperazinediyl)bis[N-(2,6-dimethylphenyl)acetamide] [ACD/IUPAC Name]
2,2'-(1,4-Pipérazinediyl)bis[N-(2,6-diméthylphényl)acétamide] [French] [ACD/IUPAC Name]
380204-72-8 [RN]
N-(2,6-dimethylphenyl)-2-(4-{[(2,6-dimethylphenyl)carbamoyl]methyl}piperazin-1-yl)acetamide
2,2'-(Piperazine-1,4-diyl)bis(N-(2,6-dimethylphenyl)acetamide)
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
98025-31-1 [RN]
N-(2,6-dimethylphenyl)-2-(4-{[N-(2,6-dimethylphenyl)carbamoyl]methyl}piperazinyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000536517 [DBID]
SMR000151386 [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: 596.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.8±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 122.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 51.55
    ACD/KOC (pH 5.5): 555.13
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.88
    ACD/KOC (pH 7.4): 666.30
    Polar Surface Area: 65 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 350.8±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  462.5
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -14.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.6112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3789  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.9371
 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):  9.89E-010 Pa (7.42E-012 mm Hg)
  Log Koa (Koawin est  ): 15.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+003 
       Octanol/air (Koa) model:  684 
   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 = 225.6267 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 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    :  1.253E+005
      Log Koc:  5.098 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+013  hours   (7.074E+011 days)
    Half-Life from Model Lake : 1.852E+014  hours   (7.718E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000134        1.14         1000       
   Water     48.4            4.32e+003    1000       
   Soil      51.5            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.66e+003 hr

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