ChemSpider 2D Image | N-(4-Ethoxyphenyl)-N'-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]ethyl}ethanediamide | C24H30N4O5

N-(4-Ethoxyphenyl)-N'-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]ethyl}ethanediamide

  • Molecular FormulaC24H30N4O5
  • Average mass454.519 Da
  • Monoisotopic mass454.221619 Da
  • ChemSpider ID2380159

More details:

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

Ethanediamide, N1-(4-ethoxyphenyl)-N2-[2-[4-(4-methoxybenzoyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
N-(4-Ethoxyphenyl)-N'-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]ethyl}ethandiamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-N'-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]ethyl}ethanediamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-N'-{2-[4-(4-méthoxybenzoyl)-1-pipérazinyl]éthyl}éthanediamide [French] [ACD/IUPAC Name]
N-(4-ETHOXYPHENYL)-N`-{2-[4-(4-METHOXYBENZOYL)PIPERAZIN-1-YL]ETHYL}ETHANEDIAMIDE
N1-(4-ethoxyphenyl)-N2-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]ethyl}ethanediamide

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

BAS 01155406 [DBID]
ChemDiv1_010336 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 78.45
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.58
ACD/KOC (pH 7.4): 147.86
Polar Surface Area: 100 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 367.6±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):  703.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-017  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  235.5
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -21.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2202
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6610  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9110
 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):  1.83E-011 Pa (1.37E-013 mm Hg)
  Log Koa (Koawin est  ): 22.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+005 
       Octanol/air (Koa) model:  9.53E+009 
   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 = 196.1879 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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    :  8310
      Log Koc:  3.920 

 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:  5.01E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+020  hours   (1.038E+019 days)
    Half-Life from Model Lake : 2.718E+021  hours   (1.132E+020 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       6.36e-010       1.31         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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