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Search term: MF = 'C_{21}H_{26}N_{2}O_{4}S'
ChemSpider 2D Image | 1-[(4-cyclohexylphenyl)sulfonyl]-4-(2-furoyl)piperazine | C21H26N2O4S

1-[(4-cyclohexylphenyl)sulfonyl]-4-(2-furoyl)piperazine

  • Molecular FormulaC21H26N2O4S
  • Average mass402.507 Da
  • Monoisotopic mass402.161316 Da
  • ChemSpider ID2491440

More details:

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

{4-[(4-Cyclohexylphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanon [German] [ACD/IUPAC Name]
{4-[(4-Cyclohexylphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanone [ACD/IUPAC Name]
{4-[(4-Cyclohexylphényl)sulfonyl]-1-pipérazinyl}(2-furyl)méthanone [French] [ACD/IUPAC Name]
{4-[(4-Cyclohexylphenyl)sulfonyl]piperazin-1-yl}(2-furyl)methanone
1-[(4-cyclohexylphenyl)sulfonyl]-4-(2-furoyl)piperazine
Methanone, [4-[(4-cyclohexylphenyl)sulfonyl]-1-piperazinyl]-2-furanyl- [ACD/Index Name]
[4-(4-Cyclohexyl-benzenesulfonyl)-piperazin-1-yl]-furan-2-yl-methanone
[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
{4-[(4-cyclohexylphenyl)sulfonyl]piperazin-1-yl}(furan-2-yl)methanone
1-(4-cyclohexylbenzenesulfonyl)-4-(furan-2-carbonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000086397 [DBID]
SMR000021899 [DBID]
ZINC03662194 [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: 577.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 303.0±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 107.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.10
    ACD/KOC (pH 5.5): 1858.50
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.10
    ACD/KOC (pH 7.4): 1858.50
    Polar Surface Area: 79 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 316.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  4.849
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8207
   Biowin2 (Non-Linear Model)     :   0.6368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1806  (months      )
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1334
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5613
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 14.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  31.6 
   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 =  93.6971 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.711E+005
      Log Koc:  5.233 

 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 = 1.811 (BCF = 64.7)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.395E+009  hours   (1.415E+008 days)
    Half-Life from Model Lake : 3.704E+010  hours   (1.543E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000997        2.74         1000       
   Water     9.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.462           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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