ChemSpider 2D Image | 1-[(5-Methyl-2-furyl)methyl]-4-[(2-nitrophenyl)sulfonyl]piperazine | C16H19N3O5S

1-[(5-Methyl-2-furyl)methyl]-4-[(2-nitrophenyl)sulfonyl]piperazine

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID13051868

More details:

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

1-[(5-Methyl-2-furyl)methyl]-4-[(2-nitrophenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-[(5-Methyl-2-furyl)methyl]-4-[(2-nitrophenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-[(5-Méthyl-2-furyl)méthyl]-4-[(2-nitrophényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(5-methyl-2-furanyl)methyl]-4-[(2-nitrophenyl)sulfonyl]- [ACD/Index Name]
1-(5-Methyl-furan-2-ylmethyl)-4-(2-nitro-benzenesulfonyl)-piperazine
1-[(5-METHYLFURAN-2-YL)METHYL]-4-(2-NITROBENZENESULFONYL)PIPERAZINE
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
1-[(5-methylfuran-2-yl)methyl]-4-[(2-nitrophenyl)sulfonyl]piperazine
MFCD07612639

    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±60.0 °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±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 92.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 28.95
    ACD/KOC (pH 5.5): 366.13
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.13
    ACD/KOC (pH 7.4): 444.27
    Polar Surface Area: 108 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 265.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  350.6
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1180
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8924  (months      )
   Biowin4 (Primary Survey Model) :   2.8556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5334
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8846
 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):  5.29E-006 Pa (3.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.567 
       Octanol/air (Koa) model:  3.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.4220 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.093E+004
      Log Koc:  4.785 

 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 = 0.898 (BCF = 7.898)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.407E+009  hours   (2.253E+008 days)
    Half-Life from Model Lake : 5.898E+010  hours   (2.458E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.58e-005       1.04         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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