ChemSpider 2D Image | 4-[(2-Furylmethyl)amino]-3-nitrobenzenesulfonamide | C11H11N3O5S

4-[(2-Furylmethyl)amino]-3-nitrobenzenesulfonamide

  • Molecular FormulaC11H11N3O5S
  • Average mass297.287 Da
  • Monoisotopic mass297.041931 Da
  • ChemSpider ID3437863

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

4-[(2-Furylmethyl)amino]-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
4-[(2-Furylméthyl)amino]-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
4-[(2-Furylmethyl)amino]-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[(2-furanylmethyl)amino]-3-nitro- [ACD/Index Name]
385405-74-3 [RN]
4-((furan-2-ylmethyl)amino)-3-nitrobenzenesulfonamide
4-(furan-2-ylmethylamino)-3-nitrobenzenesulfonamide
4-[(furan-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
4-[(Furan-2-ylmethyl)-amino]-3-nitro-benzenesulfonamide
AC1N63U2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15539023 [DBID]
ZINC04116630 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 512.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 264.0±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 70.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.31
    ACD/KOC (pH 5.5): 171.91
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.25
    ACD/KOC (pH 7.4): 170.74
    Polar Surface Area: 140 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 193.2±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  1267
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -10.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0672
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2377  (months      )
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5240
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2357
 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):  5.69E-005 Pa (4.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0527 
       Octanol/air (Koa) model:  0.039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4624 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1499
      Log Koc:  3.176 

 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 = 0.204 (BCF = 1.598)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.428E+008  hours   (1.845E+007 days)
    Half-Life from Model Lake :  4.83E+009  hours   (2.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.45e-005       2.32         1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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