ChemSpider 2D Image | Ethyl 4-[(2-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)amino]-4-oxobutanoate | C30H33N3O4

Ethyl 4-[(2-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)amino]-4-oxobutanoate

  • Molecular FormulaC30H33N3O4
  • Average mass499.601 Da
  • Monoisotopic mass499.247101 Da
  • ChemSpider ID4129509

More details:

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

4-[(2-{[4-(Diphénylméthyl)-1-pipérazinyl]carbonyl}phényl)amino]-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-[[4-(diphenylmethyl)-1-piperazinyl]carbonyl]phenyl]amino]-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-[(2-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-[(2-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
816436-77-8 [RN]
ETHYL 3-({2-[4-(DIPHENYLMETHYL)PIPERAZINE-1-CARBONYL]PHENYL}CARBAMOYL)PROPANOATE
ethyl 3-[N-(2-{[4-(diphenylmethyl)piperazinyl]carbonyl}phenyl)carbamoyl]propanoate
ethyl 4-((2-(4-benzhydrylpiperazine-1-carbonyl)phenyl)amino)-4-oxobutanoate
ethyl 4-[(2-{[4-(diphenylmethyl)piperazin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoate
ethyl 4-{2-[(4-benzhydryl-1-piperazinyl)carbonyl]anilino}-4-oxobutanoate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 686.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.8±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 143.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 717.91
    ACD/KOC (pH 5.5): 3490.59
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1012.40
    ACD/KOC (pH 7.4): 4922.46
    Polar Surface Area: 79 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 410.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-016  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  0.3336
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.641E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -17.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1551
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9161  (months      )
   Biowin4 (Primary Survey Model) :   3.4885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0708
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5509
 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):  5.2E-011 Pa (3.9E-013 mm Hg)
  Log Koa (Koawin est  ): 21.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E+004 
       Octanol/air (Koa) model:  3.1E+008 
   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 = 154.0536 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 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    :  3.232E+005
      Log Koc:  5.510 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.306 (BCF = 202.4)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.498E+015  hours   (3.541E+014 days)
    Half-Life from Model Lake :  9.27E+016  hours   (3.863E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       3.72e-006       1.67         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement