ChemSpider 2D Image | Piperazine, 1-(2-ethylphenyl)-4-(3,4,5-trimethoxybenzoyl)- | C22H28N2O4

Piperazine, 1-(2-ethylphenyl)-4-(3,4,5-trimethoxybenzoyl)-

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID214118

More details:

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

[4-(2-Ethylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Ethylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(2-Éthylphényl)-1-pipérazinyl](3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(2-Ethylphenyl)piperazin-1-yl](3,4,5-trimethoxyphenyl)methanone
Methanone, [4-(2-ethylphenyl)-1-piperazinyl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]
Piperazine, 1-(2-ethylphenyl)-4-(3,4,5-trimethoxybenzoyl)-
Piperazine, 1-(o-ethylphenyl)-4-(3,4,5-trimethoxybenzoyl)-
(4-(2-ethylphenyl)piperazin-1-yl)(3,4,5-trimethoxyphenyl)methanone
[4-(2-ethylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
1-(2-ethylphenyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS124901 [DBID]
AIDS-124901 [DBID]
NCI60_004368 [DBID]
NSC56030 [DBID]
ZINC01686703 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.3±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.41
ACD/KOC (pH 5.5): 1034.42
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.73
ACD/KOC (pH 7.4): 1037.31
Polar Surface Area: 51 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 334.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-010  (Modified Grain method)
    Subcooled liquid VP: 2.81E-008 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):  10.58
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9664 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -13.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7913  (months      )
   Biowin4 (Primary Survey Model) :   3.3733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.0502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7653
 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):  3.75E-006 Pa (2.81E-008 mm Hg)
  Log Koa (Koawin est  ): 16.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  2.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.3785 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.276E+004
      Log Koc:  4.106 

 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 = 1.606 (BCF = 40.35)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+011  hours   (2.174E+010 days)
    Half-Life from Model Lake : 5.693E+012  hours   (2.372E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.06e-007       1.03         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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