ChemSpider 2D Image | Ethyl 4-{[(4-propyl-1-piperazinyl)carbonyl]amino}benzoate | C17H25N3O3

Ethyl 4-{[(4-propyl-1-piperazinyl)carbonyl]amino}benzoate

  • Molecular FormulaC17H25N3O3
  • Average mass319.399 Da
  • Monoisotopic mass319.189606 Da
  • ChemSpider ID842010

More details:






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

4-{[(4-Propyl-1-pipérazinyl)carbonyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(4-propyl-1-piperazinyl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(4-propyl-1-piperazinyl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(4-propyl-1-piperazinyl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[(4-Propyl-piperazine-1-carbonyl)-amino]-benzoic acid ethyl ester
ETHYL 4-(4-PROPYLPIPERAZINE-1-CARBONYLAMINO)BENZOATE
ETHYL 4-[(4-PROPYLPIPERAZINE-1-CARBONYL)AMINO]BENZOATE
ethyl 4-[(4-propylpiperazinyl)carbonylamino]benzoate
ethyl 4-{[(4-propylpiperazin-1-yl)carbonyl]amino}benzoate
MFCD05991687

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

MLS000537699 [DBID]
SMR000143936 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 14.33
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 29.93
ACD/KOC (pH 7.4): 356.33
Polar Surface Area: 62 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 275.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.39E-007 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):  49.32
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -12.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5644
   Biowin2 (Non-Linear Model)     :   0.5817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0099
 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):  4.52E-005 Pa (3.39E-007 mm Hg)
  Log Koa (Koawin est  ): 15.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2401 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  821.8
      Log Koc:  2.915 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.183E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.856  years  
  Kb Half-Life at pH 7:      18.565  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.358 (BCF = 22.78)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+011  hours   (1.026E+010 days)
    Half-Life from Model Lake : 2.686E+012  hours   (1.119E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.48e-007       2.05         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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