ChemSpider 2D Image | N-Ethyl-4-[4-(2-thienylcarbonyl)phenyl]-1-piperazinecarbothioamide | C18H21N3OS2

N-Ethyl-4-[4-(2-thienylcarbonyl)phenyl]-1-piperazinecarbothioamide

  • Molecular FormulaC18H21N3OS2
  • Average mass359.509 Da
  • Monoisotopic mass359.112610 Da
  • ChemSpider ID1249576

More details:

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

1-Piperazinecarbothioamide, N-ethyl-4-[4-(2-thienylcarbonyl)phenyl]- [ACD/Index Name]
N-Ethyl-4-[4-(2-thienylcarbonyl)phenyl]-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-Ethyl-4-[4-(2-thienylcarbonyl)phenyl]-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-Éthyl-4-[4-(2-thiénylcarbonyl)phényl]-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-Ethyl-4-[4-(2-thienylcarbonyl)phenyl]piperazine-1-carbothioamide
4-[4-(Thiophene-2-carbonyl)-phenyl]-piperazine-1-carbothioic acid ethylamide
4-{4-[(ethylamino)thioxomethyl]piperazinyl}phenyl 2-thienyl ketone
704872-69-5 [RN]
N-ethyl-4-[4-(thiophen-2-ylcarbonyl)phenyl]piperazine-1-carbothioamide
N-ethyl-4-[4-(thiophene-2-carbonyl)phenyl]piperazine-1-carbothioamide

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

A3680/0156072 [DBID]
ZINC01443322 [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: 535.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.7±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.87
    ACD/KOC (pH 5.5): 579.59
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.88
    ACD/KOC (pH 7.4): 579.61
    Polar Surface Area: 96 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 284.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-010  (Modified Grain method)
    Subcooled liquid VP: 5.36E-008 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):  147.1
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5881
   Biowin2 (Non-Linear Model)     :   0.1110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0732  (months      )
   Biowin4 (Primary Survey Model) :   3.2243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0116
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4002
 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):  7.15E-006 Pa (5.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  21.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.8751 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.852 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1233
      Log Koc:  3.091 

 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 = 0.782 (BCF = 6.048)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+009  hours   (1.563E+008 days)
    Half-Life from Model Lake : 4.091E+010  hours   (1.705E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       3.54e-005       0.795        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement