ChemSpider 2D Image | Ethyl (2R)-[4-(4-methoxyphenyl)-1-piperazinyl](phenyl)acetate | C21H26N2O3

Ethyl (2R)-[4-(4-methoxyphenyl)-1-piperazinyl](phenyl)acetate

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID1435629

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-[4-(4-Méthoxyphényl)-1-pipérazinyl](phényl)acétate d'éthyle [French] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-(4-methoxyphenyl)-α-phenyl-, ethyl ester, (αR)- [ACD/Index Name]
Ethyl (2R)-[4-(4-methoxyphenyl)-1-piperazinyl](phenyl)acetate [ACD/IUPAC Name]
Ethyl-(2R)-[4-(4-methoxyphenyl)-1-piperazinyl](phenyl)acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.6±45.0 °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: 250.5±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 9.83
ACD/KOC (pH 5.5): 79.10
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 141.55
ACD/KOC (pH 7.4): 1139.41
Polar Surface Area: 42 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 308.8±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  60.56
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.29 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 :   7.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.014
      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)    :   0.2203
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1846
 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):  0.000104 Pa (7.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.2173 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+004
      Log Koc:  4.039 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.997 (BCF = 99.26)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+008  hours   (6.132E+006 days)
    Half-Life from Model Lake : 1.605E+009  hours   (6.689E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       8.62e-005       1.03         1000       
   Water     9.21            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.793           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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