ChemSpider 2D Image | 1-[4-(Methylsulfanyl)benzyl]-4-phenylpiperazine | C18H22N2S

1-[4-(Methylsulfanyl)benzyl]-4-phenylpiperazine

  • Molecular FormulaC18H22N2S
  • Average mass298.446 Da
  • Monoisotopic mass298.150360 Da
  • ChemSpider ID2115390

More details:

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

1-[4-(Methylsulfanyl)benzyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[4-(Methylsulfanyl)benzyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[4-(Méthylsulfanyl)benzyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[4-(methylthio)phenyl]methyl]-4-phenyl- [ACD/Index Name]
1-[4-(methylthio)benzyl]-4-phenylpiperazine
1-{[4-(METHYLSULFANYL)PHENYL]METHYL}-4-PHENYLPIPERAZINE

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

CBDivE_013333 [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: 437.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 96.63
ACD/KOC (pH 5.5): 498.59
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 753.35
ACD/KOC (pH 7.4): 3887.19
Polar Surface Area: 32 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 256.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 4.97E-006 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):  43.2
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -8.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3230
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0520  (months      )
   Biowin4 (Primary Survey Model) :   2.8460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2478
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5213
 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):  0.000663 Pa (4.97E-006 mm Hg)
  Log Koa (Koawin est  ): 12.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00453 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.3530 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.469 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.339E+004
      Log Koc:  4.727 

 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 = 2.429 (BCF = 268.7)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+007  hours   (7.204E+005 days)
    Half-Life from Model Lake : 1.886E+008  hours   (7.859E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000322        0.916        1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.94            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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