ChemSpider 2D Image | 1-(4-methoxybenzoyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine | C22H28N2O5

1-(4-methoxybenzoyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

  • Molecular FormulaC22H28N2O5
  • Average mass400.468 Da
  • Monoisotopic mass400.199829 Da
  • ChemSpider ID947984

More details:

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

(4-Methoxyphenyl)[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(4-Méthoxyphényl)[4-(3,4,5-triméthoxybenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(4-Methoxy-phenyl)-[4-(3,4,5-trimethoxy-benzyl)-piperazin-1-yl]-methanone
1-(4-methoxybenzoyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
Methanone, (4-methoxyphenyl)[4-[(3,4,5-trimethoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
(4-methoxyphenyl)[4-(3,4,5-trimethoxybenzyl)piperazin-1-yl]methanone
(4-METHOXYPHENYL)-[4-[(3,4,5-TRIMETHOXYPHENYL)METHYL]PIPERAZIN-1-YL]METHANONE
1-(4-methoxybenzoyl)-4-(3,4,5-trimethoxybenzyl)piperazine

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

AG-690/12782076 [DBID]
BAS 01042237 [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: 546.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.3±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 13.02
ACD/KOC (pH 5.5): 184.72
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.30
ACD/KOC (pH 7.4): 330.42
Polar Surface Area: 60 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 339.9±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  127.5
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.842 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -15.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0894
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7727  (months      )
   Biowin4 (Primary Survey Model) :   3.4959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.1112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4728
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 17.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.7930 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.784 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.016E+005
      Log Koc:  5.007 

 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 = 0.542 (BCF = 3.483)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.829E+014  hours   (1.595E+013 days)
    Half-Life from Model Lake : 4.177E+015  hours   (1.74E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.47e-009       0.793        1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement