ChemSpider 2D Image | N-{2-[4-(2-Furoyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide | C19H22N4O4

N-{2-[4-(2-Furoyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID1711889

More details:






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

Ethanediamide, N1-[2-[4-(2-furanylcarbonyl)-1-piperazinyl]ethyl]-N2-phenyl- [ACD/Index Name]
N-{2-[4-(2-Furoyl)-1-piperazinyl]ethyl}-N'-phenylethandiamid [German] [ACD/IUPAC Name]
N-{2-[4-(2-Furoyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide [ACD/IUPAC Name]
N-{2-[4-(2-Furoyl)-1-pipérazinyl]éthyl}-N'-phényléthanediamide [French] [ACD/IUPAC Name]
N-{2-[4-(2-Furoyl)piperazin-1-yl]ethyl}-N'-phenylethanediamide
N-[2-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]ETHYL]-N'-PHENYLOXAMIDE
N`-{2-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]ETHYL}-N-PHENYLETHANEDIAMIDE
N'-{2-[4-(2-furylcarbonyl)piperazinyl]ethyl}-N-phenylethane-1,2-diamide
N-{2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-ethyl}-N'-phenyl-oxalamide
N-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-N'-phenylethanediamide

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

A1895/0079528 [DBID]
BAS 03659821 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.23
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.28
Polar Surface Area: 95 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 285.9±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-014  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  781.5
       log Kow used: -0.63 (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 :   1.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -19.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1245
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9852  (months      )
   Biowin4 (Primary Survey Model) :   3.6465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9157
 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):  2.29E-009 Pa (1.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+003 
       Octanol/air (Koa) model:  1.3E+006 
   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 = 212.2599 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4821
      Log Koc:  3.683 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+018  hours   (4.347E+016 days)
    Half-Life from Model Lake : 1.138E+019  hours   (4.743E+017 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       1.23e-009       1.21         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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