ChemSpider 2D Image | {4-[(3,4-Dimethoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanone | C17H20N2O6S

{4-[(3,4-Dimethoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanone

  • Molecular FormulaC17H20N2O6S
  • Average mass380.415 Da
  • Monoisotopic mass380.104218 Da
  • ChemSpider ID1086440

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

{4-[(3,4-Dimethoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanon [German] [ACD/IUPAC Name]
{4-[(3,4-Dimethoxyphenyl)sulfonyl]-1-piperazinyl}(2-furyl)methanone [ACD/IUPAC Name]
{4-[(3,4-Diméthoxyphényl)sulfonyl]-1-pipérazinyl}(2-furyl)méthanone [French] [ACD/IUPAC Name]
{4-[(3,4-Dimethoxyphenyl)sulfonyl]piperazin-1-yl}(2-furyl)methanone
Methanone, [4-[(3,4-dimethoxyphenyl)sulfonyl]-1-piperazinyl]-2-furanyl- [ACD/Index Name]
[4-(3,4-Dimethoxy-benzenesulfonyl)-piperazin-1-yl]-furan-2-yl-methanone
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
{4-[(3,4-dimethoxyphenyl)sulfonyl]piperazin-1-yl}(furan-2-yl)methanone
1-[(3,4-dimethoxyphenyl)sulfonyl]-4-(2-furoyl)piperazine
693270-77-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43241347 [DBID]
EU-0021133 [DBID]
MLS000531304 [DBID]
SMR000136282 [DBID]
ZINC01118369 [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: 558.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.6±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 94.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.46
    ACD/KOC (pH 5.5): 199.38
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.46
    ACD/KOC (pH 7.4): 199.38
    Polar Surface Area: 98 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 283.7±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  166.3
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -13.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0404
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1880  (months      )
   Biowin4 (Primary Survey Model) :   3.6586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2265
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5875
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3439 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2343
      Log Koc:  3.370 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+012  hours   (7.891E+010 days)
    Half-Life from Model Lake : 2.066E+013  hours   (8.608E+011 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       7.75e-007       2.91         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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