ChemSpider 2D Image | N-Isopropyl-N'-{2-[4-(3-methylbenzoyl)-1-piperazinyl]ethyl}ethanediamide | C19H28N4O3

N-Isopropyl-N'-{2-[4-(3-methylbenzoyl)-1-piperazinyl]ethyl}ethanediamide

  • Molecular FormulaC19H28N4O3
  • Average mass360.451 Da
  • Monoisotopic mass360.216156 Da
  • ChemSpider ID1492432

More details:

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

Ethanediamide, N1-[2-[4-(3-methylbenzoyl)-1-piperazinyl]ethyl]-N2-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-N'-{2-[4-(3-methylbenzoyl)-1-piperazinyl]ethyl}ethandiamid [German] [ACD/IUPAC Name]
N-Isopropyl-N'-{2-[4-(3-methylbenzoyl)-1-piperazinyl]ethyl}ethanediamide [ACD/IUPAC Name]
N-Isopropyl-N'-{2-[4-(3-méthylbenzoyl)-1-pipérazinyl]éthyl}éthanediamide [French] [ACD/IUPAC Name]
N-Isopropyl-N'-{2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl}ethanediamide
488731-70-0 [RN]
N-(2-{4-[(3-methylphenyl)carbonyl]piperazin-1-yl}ethyl)-N'-(propan-2-yl)ethanediamide
N-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
N`-{2-[4-(3-METHYLBENZOYL)PIPERAZIN-1-YL]ETHYL}-N-(PROPAN-2-YL)ETHANEDIAMIDE
N1-isopropyl-N2-{2-[4-(3-methylbenzoyl)-1-piperazinyl]ethyl}ethanediamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.548
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.99
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.37
    ACD/KOC (pH 7.4): 43.44
    Polar Surface Area: 82 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 314.2±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.57E-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):  311.9
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -18.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0558
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9103  (months      )
   Biowin4 (Primary Survey Model) :   3.5874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4490
 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):  1.01E-008 Pa (7.57E-011 mm Hg)
  Log Koa (Koawin est  ): 18.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  297 
       Octanol/air (Koa) model:  5.85E+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 = 148.7860 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 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    :  8465
      Log Koc:  3.928 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+017  hours   (5.553E+015 days)
    Half-Life from Model Lake : 1.454E+018  hours   (6.058E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.01e-009       1.73         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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