ChemSpider 2D Image | N-(2-Furylmethyl)-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-nitroaniline | C25H24N4O5S

N-(2-Furylmethyl)-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-nitroaniline

  • Molecular FormulaC25H24N4O5S
  • Average mass492.547 Da
  • Monoisotopic mass492.146729 Da
  • ChemSpider ID2179882

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

2-Furanmethanamine, N-[5-[4-(2-naphthalenylsulfonyl)-1-piperazinyl]-2-nitrophenyl]- [ACD/Index Name]
N-(2-Furylmethyl)-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-nitroanilin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-nitroaniline [ACD/IUPAC Name]
N-(2-Furylmethyl)-5-[4-(2-naphthylsulfonyl)piperazin-1-yl]-2-nitroaniline
N-(2-Furylméthyl)-5-[4-(2-naphtylsulfonyl)-1-pipérazinyl]-2-nitroaniline [French] [ACD/IUPAC Name]
(2-furylmethyl){5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-nitrophenyl}amine
378218-93-0 [RN]
Furan-2-ylmethyl-{5-[4-(naphthalene-2-sulfonyl)-piperazin-1-yl]-2-nitro-phenyl}-amine
N-(furan-2-ylmethyl)-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitroaniline
N-(furan-2-ylmethyl)-5-[4-(naphthalen-2-ylsulfonyl)piperazin-1-yl]-2-nitroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0010526 [DBID]
MLS000574160 [DBID]
SMR000195746 [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: 740.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.0±3.0 kJ/mol
    Flash Point: 401.4±35.7 °C
    Index of Refraction: 1.691
    Molar Refractivity: 133.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5919.46
    ACD/KOC (pH 5.5): 17449.74
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5919.60
    ACD/KOC (pH 7.4): 17450.14
    Polar Surface Area: 120 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 348.9±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-015  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.07109
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0070785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.389E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -13.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5514  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6323  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0533
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4586
 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):  2.79E-010 Pa (2.09E-012 mm Hg)
  Log Koa (Koawin est  ): 18.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  4.52E+005 
   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 = 256.0403 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  4.864E+006
      Log Koc:  6.687 

 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 = 2.952 (BCF = 896.2)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+012  hours   (7.417E+010 days)
    Half-Life from Model Lake : 1.942E+013  hours   (8.091E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000886        1            1000       
   Water     3.48            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.35            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

    Click to predict properties on the Chemicalize site


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