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ChemSpider 2D Image | 1-(4-Chlorophenyl)-4-[(phenylsulfanyl)methyl]piperazine | C17H19ClN2S

1-(4-Chlorophenyl)-4-[(phenylsulfanyl)methyl]piperazine

  • Molecular FormulaC17H19ClN2S
  • Average mass318.864 Da
  • Monoisotopic mass318.095734 Da
  • ChemSpider ID202420

More details:

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

1-(4-Chlorophenyl)-4-[(phenylsulfanyl)methyl]piperazine [ACD/IUPAC Name]
1-(4-Chlorophényl)-4-[(phénylsulfanyl)méthyl]pipérazine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-4-[(phenylsulfanyl)methyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(4-chlorophenyl)-4-[(phenylthio)methyl]- [ACD/Index Name]
1-(4-chlorophenyl)-4-(phenylsulfanylmethyl)piperazine
5472-80-0 [RN]
6332-70-3 [RN]
pyridin-3-ylmethyl 5-chloropyridine-3-carboxylate

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

NSC29529 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 456.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.8±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1189.09
ACD/KOC (pH 5.5): 4736.27
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2034.27
ACD/KOC (pH 7.4): 8102.72
Polar Surface Area: 32 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 251.4±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  27.08
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1309
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8003  (months      )
   Biowin4 (Primary Survey Model) :   2.6512  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8106
 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):  0.000444 Pa (3.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00676 
       Octanol/air (Koa) model:  0.00472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.196 
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.8490 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096E+004
      Log Koc:  4.707 

 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 = 2.504 (BCF = 319.2)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.682E+004  hours   (2368 days)
    Half-Life from Model Lake :   6.2E+005  hours   (2.583E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0237          1.11         1000       
   Water     12              1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  5.29            1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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