ChemSpider 2D Image | 1-(4-methoxybenzoyl)-4-[4-(methylsulfanyl)benzyl]piperazine | C20H24N2O2S

1-(4-methoxybenzoyl)-4-[4-(methylsulfanyl)benzyl]piperazine

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID962094

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

(4-Methoxy-phenyl)-[4-(4-methylsulfanyl-benzyl)-piperazin-1-yl]-methanone
(4-Methoxyphenyl){4-[4-(methylsulfanyl)benzyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl){4-[4-(methylsulfanyl)benzyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(4-Méthoxyphényl){4-[4-(méthylsulfanyl)benzyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
1-(4-methoxybenzoyl)-4-[4-(methylsulfanyl)benzyl]piperazine
1-(4-METHOXYBENZOYL)-4-{[4-(METHYLSULFANYL)PHENYL]METHYL}PIPERAZINE
Methanone, (4-methoxyphenyl)[4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]- [ACD/Index Name]
(4-METHOXYPHENYL)-[4-[(4-METHYLSULFANYLPHENYL)METHYL]PIPERAZIN-1-YL]METHANONE
(4-methoxyphenyl){4-[4-(methylsulfanyl)benzyl]piperazin-1-yl}methanone
1-(4-methoxybenzoyl)-4-[4-(methylthio)benzyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02500477 [DBID]
BIM-0038436.P001 [DBID]
CBMicro_038697 [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: 526.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.1±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 104.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 60.20
    ACD/KOC (pH 5.5): 483.81
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 169.68
    ACD/KOC (pH 7.4): 1363.57
    Polar Surface Area: 58 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 291.2±5.0 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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-010  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  27.84
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -13.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7146
   Biowin2 (Non-Linear Model)     :   0.6600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0443  (months      )
   Biowin4 (Primary Survey Model) :   3.3280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0216
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0386
 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):  8.48E-006 Pa (6.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  6.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.2830 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.376E+004
      Log Koc:  4.641 

 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 = 1.381 (BCF = 24.05)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+012  hours   (1.069E+011 days)
    Half-Life from Model Lake : 2.798E+013  hours   (1.166E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       4.65e-008       1.63         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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