ChemSpider 2D Image | N-Ethyl-4-[2-({[4-(2-furyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]-1-piperazinecarbothioamide | C20H28N4O3S

N-Ethyl-4-[2-({[4-(2-furyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]-1-piperazinecarbothioamide

  • Molecular FormulaC20H28N4O3S
  • Average mass404.526 Da
  • Monoisotopic mass404.188202 Da
  • ChemSpider ID1623007

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinecarbothioamide, N-ethyl-4-[2-[[[4-(2-furanyl)-2,6-dioxocyclohexylidene]methyl]amino]ethyl]- [ACD/Index Name]
N-Ethyl-4-[2-({[4-(2-furyl)-2,6-dioxocyclohexyliden]methyl}amino)ethyl]-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-Ethyl-4-[2-({[4-(2-furyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-Éthyl-4-[2-({[4-(2-furyl)-2,6-dioxocyclohexylidène]méthyl}amino)éthyl]-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-Ethyl-4-[2-({[4-(2-furyl)-2,6-dioxocyclohexylidene]methyl}amino)ethyl]piperazine-1-carbothioamide
2-{[(2-{4-[(ethylamino)thioxomethyl]piperazinyl}ethyl)amino]methylene}-5-(2-furyl)cyclohexane-1,3-dione
4-{2-[(4-Furan-2-yl-2,6-dioxo-cyclohexylidenemethyl)-amino]-ethyl}-piperazine-1-carbothioic acid ethylamide
431993-94-1 [RN]
MFCD03143294
N-ethyl-4-(2-(((4-(furan-2-yl)-2,6-dioxocyclohexylidene)methyl)amino)ethyl)piperazine-1-carbothioamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000534403 [DBID]
SMR000141839 [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: 576.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.3±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 112.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.33
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 28.12
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.71
    ACD/KOC (pH 7.4): 70.75
    Polar Surface Area: 110 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 318.0±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-009 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):  1972
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4815.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.590E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -18.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7820
   Biowin2 (Non-Linear Model)     :   0.1845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9008  (months      )
   Biowin4 (Primary Survey Model) :   3.1118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5760
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 18.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  1.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 478.5652 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.092 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1798
      Log Koc:  3.255 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.117E+017  hours   (1.716E+016 days)
    Half-Life from Model Lake : 4.492E+018  hours   (1.872E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.99e-011       0.535        1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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