ChemSpider 2D Image | [4-(2-Furoyl)-1-piperazinyl]{1-[(2-nitrophenyl)sulfonyl]-4-piperidinyl}methanone | C21H24N4O7S

[4-(2-Furoyl)-1-piperazinyl]{1-[(2-nitrophenyl)sulfonyl]-4-piperidinyl}methanone

  • Molecular FormulaC21H24N4O7S
  • Average mass476.503 Da
  • Monoisotopic mass476.136566 Da
  • ChemSpider ID17529174

More details:

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

[4-(2-Furoyl)-1-piperazinyl]{1-[(2-nitrophenyl)sulfonyl]-4-piperidinyl}methanon [German] [ACD/IUPAC Name]
[4-(2-Furoyl)-1-piperazinyl]{1-[(2-nitrophenyl)sulfonyl]-4-piperidinyl}methanone [ACD/IUPAC Name]
[4-(2-Furoyl)-1-pipérazinyl]{1-[(2-nitrophényl)sulfonyl]-4-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
[4-(2-Furoyl)piperazin-1-yl]{1-[(2-nitrophenyl)sulfonyl]piperidin-4-yl}methanone
Methanone, 2-furanyl[4-[[1-[(2-nitrophenyl)sulfonyl]-4-piperidinyl]carbonyl]-1-piperazinyl]- [ACD/Index Name]
[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone
1-(FURAN-2-CARBONYL)-4-[1-(2-NITROBENZENESULFONYL)PIPERIDINE-4-CARBONYL]PIPERAZINE
905799-70-4 [RN]
furan-2-yl[4-({1-[(2-nitrophenyl)sulfonyl]piperidin-4-yl}carbonyl)piperazin-1-yl]methanone
Furan-2-yl-{4-[1-(2-nitro-benzenesulfonyl)-piperidine-4-carbonyl]-piperazin-1-yl}-methanone

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 716.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 386.9±35.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 117.5±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.40
    ACD/KOC (pH 5.5): 116.40
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.40
    ACD/KOC (pH 7.4): 116.40
    Polar Surface Area: 145 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 332.3±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.05E-012 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):  12.8
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -16.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.2924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8681  (months      )
   Biowin4 (Primary Survey Model) :   3.4627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4120
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1024
 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):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 16.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3423 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.355E+004
      Log Koc:  4.729 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+015  hours   (6.542E+013 days)
    Half-Life from Model Lake : 1.713E+016  hours   (7.137E+014 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       5.56e-006       2.17         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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