ChemSpider 2D Image | 2-Furyl{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}methanone | C16H18N2O5S

2-Furyl{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}methanone

  • Molecular FormulaC16H18N2O5S
  • Average mass350.389 Da
  • Monoisotopic mass350.093628 Da
  • ChemSpider ID914656

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

2-Furyl{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
2-Furyl{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
2-Furyl{4-[(4-méthoxyphényl)sulfonyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
2-Furyl{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}methanone
Furan-2-yl-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-methanone
Methanone, 2-furanyl[4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1-(2-furoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
4-{[4-(2-furoyl)-1-piperazinyl]sulfonyl}phenyl methyl ether
461398-47-0 [RN]
AC1LLRCS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04057124 [DBID]
BIM-0001258.P001 [DBID]
CBMicro_001186 [DBID]
EU-0032918 [DBID]
ZINC00779559 [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: 537.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 88.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.49
    ACD/KOC (pH 5.5): 160.88
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.49
    ACD/KOC (pH 7.4): 160.88
    Polar Surface Area: 88 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 259.7±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-010  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  2195
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9228
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1284
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7814
 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):  6.13E-006 Pa (4.6E-008 mm Hg)
  Log Koa (Koawin est  ): 12.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1349 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3224
      Log Koc:  3.508 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+011  hours   (4.477E+009 days)
    Half-Life from Model Lake : 1.172E+012  hours   (4.884E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.82e-006       2.91         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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