ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone | C21H26N2O4

2-(3,4-Dimethoxyphenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID1141123

More details:

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

2-(3,4-Dimethoxyphenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-1-[4-(2-méthoxyphényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-[(3,4-dimethoxyphenyl)acetyl]-4-(2-methoxyphenyl)piperazine
2-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
2-(3,4-Dimethoxy-phenyl)-1-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethanone
346700-03-6 [RN]
MFCD01196150
piperazine, 1-[(3,4-dimethoxyphenyl)acetyl]-4-(2-methoxyphenyl)-

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

EU-0042452 [DBID]
ZINC01206555 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 561.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.47
    ACD/KOC (pH 5.5): 686.29
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.59
    ACD/KOC (pH 7.4): 687.59
    Polar Surface Area: 51 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 316.7±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-010  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  24.63
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-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:  -13.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8223  (months      )
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7812
 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):  7.36E-006 Pa (5.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  4.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9697 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.767E+004
      Log Koc:  4.247 

 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 = 1.352 (BCF = 22.51)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.838E+012  hours   (7.66E+010 days)
    Half-Life from Model Lake : 2.005E+013  hours   (8.356E+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       7.68e-008       1.16         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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