ChemSpider 2D Image | 1-(3,5-dimethoxybenzoyl)-4-(3-methoxybenzoyl)piperazine | C21H24N2O5

1-(3,5-dimethoxybenzoyl)-4-(3-methoxybenzoyl)piperazine

  • Molecular FormulaC21H24N2O5
  • Average mass384.426 Da
  • Monoisotopic mass384.168518 Da
  • ChemSpider ID974487

More details:

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

(3,5-Dimethoxy-phenyl)-[4-(3-methoxy-benzoyl)-piperazin-1-yl]-methanone
[4-(3,5-Dimethoxybenzoyl)-1-piperazinyl](3-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(3,5-Dimethoxybenzoyl)-1-piperazinyl](3-methoxyphenyl)methanone [ACD/IUPAC Name]
[4-(3,5-Diméthoxybenzoyl)-1-pipérazinyl](3-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(3,5-Dimethoxybenzoyl)piperazin-1-yl](3-methoxyphenyl)methanone
1-(3,5-dimethoxybenzoyl)-4-(3-methoxybenzoyl)piperazine
Methanone, [4-(3,5-dimethoxybenzoyl)-1-piperazinyl](3-methoxyphenyl)- [ACD/Index Name]
(3,5-dimethoxyphenyl){4-[(3-methoxyphenyl)carbonyl]piperazin-1-yl}methanone
3,5-dimethoxyphenyl 4-[(3-methoxyphenyl)carbonyl]piperazinyl ketone

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

BAS 03050102 [DBID]
ChemDiv2_003973 [DBID]
EU-0042896 [DBID]
ZINC00893193 [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: 601.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.5±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.42
ACD/KOC (pH 5.5): 391.65
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.42
ACD/KOC (pH 7.4): 391.65
Polar Surface Area: 68 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 314.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-011  (Modified Grain method)
    Subcooled liquid VP: 5.01E-009 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):  329.8
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.338E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -13.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3806
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0668  (months      )
   Biowin4 (Primary Survey Model) :   3.9353  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5451
   Biowin6 (MITI Non-Linear Model):   0.2714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1524
 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):  6.68E-007 Pa (5.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49 
       Octanol/air (Koa) model:  360 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.3566 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4415
      Log Koc:  3.645 

 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 = 0.259 (BCF = 1.816)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.865E+012  hours   (1.61E+011 days)
    Half-Life from Model Lake : 4.217E+013  hours   (1.757E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.88e-007       1.6          1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement