ChemSpider 2D Image | (4-Methoxyphenyl)[4-(3-methylphenyl)-1-piperazinyl]methanethione | C19H22N2OS

(4-Methoxyphenyl)[4-(3-methylphenyl)-1-piperazinyl]methanethione

  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID228427

More details:

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

(4-Methoxyphenyl)[4-(3-methylphenyl)-1-piperazinyl]methanethione [ACD/IUPAC Name]
(4-Méthoxyphényl)[4-(3-méthylphényl)-1-pipérazinyl]méthanethione [French] [ACD/IUPAC Name]
(4-Methoxyphenyl)[4-(3-methylphenyl)-1-piperazinyl]methanthion [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)[4-(3-methylphenyl)piperazin-1-yl]methanethione
Methanethione, (4-methoxyphenyl)[4-(3-methylphenyl)-1-piperazinyl]- [ACD/Index Name]
(4-methoxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione
(4-methoxyphenyl)[4-(3-methylphenyl)piperazinyl]methane-1-thione
1-(4-METHOXYBENZENECARBOTHIOYL)-4-(3-METHYLPHENYL)PIPERAZINE
307544-82-7 [RN]

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

NCIOpen2_009639 [DBID]
NSC91343 [DBID]
ZINC00141912 [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: 486.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.2±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 144.24
    ACD/KOC (pH 5.5): 1086.35
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 216.86
    ACD/KOC (pH 7.4): 1633.22
    Polar Surface Area: 48 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 277.9±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    Subcooled liquid VP: 9.28E-007 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):  8.522
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.518 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -8.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7836
   Biowin2 (Non-Linear Model)     :   0.8411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0358  (months      )
   Biowin4 (Primary Survey Model) :   3.3028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1645
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3235
 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):  0.000124 Pa (9.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  3.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.7017 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.866 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3508
      Log Koc:  3.545 

 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 = 2.916 (BCF = 824.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+007  hours   (5.254E+005 days)
    Half-Life from Model Lake : 1.375E+008  hours   (5.731E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000748        0.829        1000       
   Water     7.31            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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