ChemSpider 2D Image | 1-{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}-3-methyl-1-butanone | C24H32N2O3

1-{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}-3-methyl-1-butanone

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID974577

More details:






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

1-[4-(3-Benzyloxy-4-methoxy-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
1-{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}-3-methyl-1-butanone [ACD/IUPAC Name]
1-{4-[3-(Benzyloxy)-4-méthoxybenzyl]-1-pipérazinyl}-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[4-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-1-piperazinyl]-3-methyl- [ACD/Index Name]
1-(4-{[3-(BENZYLOXY)-4-METHOXYPHENYL]METHYL}PIPERAZIN-1-YL)-3-METHYLBUTAN-1-ONE
1-[3-(benzyloxy)-4-methoxybenzyl]-4-(3-methylbutanoyl)piperazine
1-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
1-{4-[3-(benzyloxy)-4-methoxybenzyl]piperazin-1-yl}-3-methylbutan-1-one
425396-21-0 [RN]

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

BAS 03050339 [DBID]
BIM-0009927.P001 [DBID]
CBMicro_010217 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 540.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 125.80
ACD/KOC (pH 5.5): 836.14
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.73
ACD/KOC (pH 7.4): 2204.86
Polar Surface Area: 42 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 356.7±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  2.932
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.790E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -13.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9556
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9196  (months      )
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0021
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8692
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 17.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  2.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.8299 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.363E+005
      Log Koc:  5.373 

 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 = 2.041 (BCF = 110)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+012  hours   (5.818E+010 days)
    Half-Life from Model Lake : 1.523E+013  hours   (6.347E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.31e-007       1.37         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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