ChemSpider 2D Image | 4-(5-Chloro-2-methylphenyl)-N-ethyl-1-piperazinecarbothioamide | C14H20ClN3S

4-(5-Chloro-2-methylphenyl)-N-ethyl-1-piperazinecarbothioamide

  • Molecular FormulaC14H20ClN3S
  • Average mass297.847 Da
  • Monoisotopic mass297.106659 Da
  • ChemSpider ID704931

More details:

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

1-Piperazinecarbothioamide, 4-(5-chloro-2-methylphenyl)-N-ethyl- [ACD/Index Name]
4-(5-Chlor-2-methylphenyl)-N-ethyl-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(5-Chloro-2-methylphenyl)-N-ethyl-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-(5-Chloro-2-méthylphényl)-N-éthyl-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(5-chloro-2-methylphenyl)-N-ethylpiperazine-1-carbothioamide
4-(5-Chloro-2-methyl-phenyl)-piperazine-1-carbothioic acid ethylamide
583858-28-0 [RN]

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

ZINC00315115 [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: 428.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.7±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 91.51
    ACD/KOC (pH 5.5): 877.78
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 93.18
    ACD/KOC (pH 7.4): 893.75
    Polar Surface Area: 51 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 245.4±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  223.4
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.701E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4829
   Biowin2 (Non-Linear Model)     :   0.1006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9505  (months      )
   Biowin4 (Primary Survey Model) :   3.1016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0689
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4006
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.00822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.1061 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.076 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  935.4
      Log Koc:  2.971 

 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 = 1.789 (BCF = 61.53)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.149E+005  hours   (3.395E+004 days)
    Half-Life from Model Lake :  8.89E+006  hours   (3.704E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00528         0.836        1000       
   Water     11              1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.479           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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