ChemSpider 2D Image | [4-(Dimethylamino)phenyl](4-phenyl-1-piperazinyl)methanethione | C19H23N3S

[4-(Dimethylamino)phenyl](4-phenyl-1-piperazinyl)methanethione

  • Molecular FormulaC19H23N3S
  • Average mass325.471 Da
  • Monoisotopic mass325.161255 Da
  • ChemSpider ID574218

More details:

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

[4-(Dimethylamino)phenyl](4-phenyl-1-piperazinyl)methanethione [ACD/IUPAC Name]
[4-(Diméthylamino)phényl](4-phényl-1-pipérazinyl)méthanethione [French] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl](4-phenyl-1-piperazinyl)methanthion [German] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl](4-phenylpiperazin-1-yl)methanethione
Methanethione, [4-(dimethylamino)phenyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
[4-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanethione
[4-(dimethylamino)phenyl](4-phenylpiperazinyl)methane-1-thione
327074-60-2 [RN]
N,N-dimethyl-4-[(4-phenyl-1-piperazinyl)carbonothioyl]aniline
N,N-dimethyl-4-[(4-phenyl-1-piperazinyl)carbothioyl]aniline

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

AF-399/15286705 [DBID]
BIM-0007958.P001 [DBID]
CBMicro_007956 [DBID]
MLS000078516 [DBID]
SMR000034291 [DBID]
ZINC00141921 [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: 481.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.2±31.5 °C
    Index of Refraction: 1.656
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.36
    ACD/KOC (pH 5.5): 1284.93
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.54
    ACD/KOC (pH 7.4): 1319.23
    Polar Surface Area: 42 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 275.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-008  (Modified Grain method)
    Subcooled liquid VP: 9.7E-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):  20.95
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5203
   Biowin2 (Non-Linear Model)     :   0.1724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9381  (months      )
   Biowin4 (Primary Survey Model) :   3.0125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1455
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1614
 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):  0.000129 Pa (9.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  5.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.2657 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.741 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8482
      Log Koc:  3.929 

 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 = 2.569 (BCF = 370.8)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.178E+007  hours   (2.157E+006 days)
    Half-Life from Model Lake : 5.649E+008  hours   (2.354E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000197        0.825        1000       
   Water     8.18            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.49            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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