ChemSpider 2D Image | 4-[(4-Ethoxyphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-1-piperazinecarbothioamide | C18H27N3O4S2

4-[(4-Ethoxyphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-1-piperazinecarbothioamide

  • Molecular FormulaC18H27N3O4S2
  • Average mass413.555 Da
  • Monoisotopic mass413.144287 Da
  • ChemSpider ID11702937

More details:

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

1-Piperazinecarbothioamide, 4-[(4-ethoxyphenyl)sulfonyl]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
4-[(4-Ethoxyphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-[(4-Ethoxyphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-[(4-Éthoxyphényl)sulfonyl]-N-(tétrahydro-2-furanylméthyl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(4-ETHOXYBENZENESULFONYL)-N-(OXOLAN-2-YLMETHYL)PIPERAZINE-1-CARBOTHIOAMIDE
4-(4-ETHOXYBENZENESULFONYL)-N-[(OXOLAN-2-YL)METHYL]PIPERAZINE-1-CARBOTHIOAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 567.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 296.9±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.23
ACD/KOC (pH 5.5): 310.04
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.23
ACD/KOC (pH 7.4): 310.05
Polar Surface Area: 112 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 320.1±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  1293
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.258E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -12.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.2053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1643  (months      )
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0878
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0210
 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):  4.59E-007 Pa (3.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54 
       Octanol/air (Koa) model:  61.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.6121 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1019
      Log Koc:  3.008 

 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 = 0.471 (BCF = 2.956)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.686E+011  hours   (1.536E+010 days)
    Half-Life from Model Lake : 4.021E+012  hours   (1.676E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.15e-005       1.21         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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