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ChemSpider 2D Image | 2-Furyl{4-[(4-methyl-1-piperidinyl)sulfonyl]-1-piperazinyl}methanone | C15H23N3O4S

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

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID5000235

More details:

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

2-Furyl{4-[(4-methyl-1-piperidinyl)sulfonyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
2-Furyl{4-[(4-methyl-1-piperidinyl)sulfonyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
2-Furyl{4-[(4-méthyl-1-pipéridinyl)sulfonyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
2-Furyl{4-[(4-methylpiperidin-1-yl)sulfonyl]piperazin-1-yl}methanone
Furan-2-yl-[4-(4-methyl-piperidine-1-sulfonyl)-piperazin-1-yl]-methanone
Methanone, 2-furanyl[4-[(4-methyl-1-piperidinyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1-(2-furoyl)-4-[(4-methyl-1-piperidinyl)sulfonyl]piperazine
2-furyl 4-[(4-methylpiperidyl)sulfonyl]piperazinyl ketone
879054-45-2 [RN]
furan-2-yl(4-((4-methylpiperidin-1-yl)sulfonyl)piperazin-1-yl)methanone

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

ASN 14407653 [DBID]
ZINC04988279 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 513.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.5±28.2 °C
Index of Refraction: 1.605
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.74
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 45.74
Polar Surface Area: 82 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 251.6±5.0 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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-007 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):  1632
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.643E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -11.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.7009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0183
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0183
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 12.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0043 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4141
      Log Koc:  3.617 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+010  hours   (5.235E+008 days)
    Half-Life from Model Lake : 1.371E+011  hours   (5.711E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.07e-005       2.33         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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