Found 14547 results

Search term: MF = 'C_{21}H_{26}N_{2}O_{3}'

ChemSpider 2D Image | Methyl 4-[2-(4-benzyl-1-piperazinyl)ethoxy]benzoate | C21H26N2O3

Methyl 4-[2-(4-benzyl-1-piperazinyl)ethoxy]benzoate

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID17929335

More details:






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

4-[2-(4-Benzyl-1-pipérazinyl)éthoxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-[4-(phenylmethyl)-1-piperazinyl]ethoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[2-(4-benzyl-1-piperazinyl)ethoxy]benzoate [ACD/IUPAC Name]
Methyl-4-[2-(4-benzyl-1-piperazinyl)ethoxy]benzoat [German] [ACD/IUPAC Name]
[937601-91-7]
937601-91-7 [RN]
methyl 4-(2-(4-benzylpiperazin-1-yl)ethoxy)benzoate
Methyl 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate
methyl 4-[2-(4-benzylpiperazino)ethoxy]benzenecarboxylate
Methyl 4-[2-(4-benzylpiperazino)ethoxy]-benzenecarboxylate
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.6±27.3 °C
Index of Refraction: 1.571
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 7.84
ACD/KOC (pH 5.5): 58.83
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 163.87
ACD/KOC (pH 7.4): 1229.69
Polar Surface Area: 42 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 310.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  198.4
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  534.15 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 :   3.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -11.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6025
   Biowin2 (Non-Linear Model)     :   0.8398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0104  (months      )
   Biowin4 (Primary Survey Model) :   3.0713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2234
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1194
 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):  6.96E-005 Pa (5.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.8032 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.024E+004
      Log Koc:  4.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.253E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.753  years  
  Kb Half-Life at pH 7:      17.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.532 (BCF = 34.05)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.477E+010  hours   (1.449E+009 days)
    Half-Life from Model Lake : 3.793E+011  hours   (1.581E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       5.12e-007       1.1          1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement