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ChemSpider 2D Image | 4-Amino-N-(2-furylmethyl)benzenesulfonamide | C11H12N2O3S

4-Amino-N-(2-furylmethyl)benzenesulfonamide

  • Molecular FormulaC11H12N2O3S
  • Average mass252.290 Da
  • Monoisotopic mass252.056870 Da
  • ChemSpider ID1550154

More details:

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

4-Amino-N-(2-furylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(2-furylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(2-furylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-amino-N-(furan-2-ylmethyl)benzenesulfonamide
4-Amino-N-furan-2-ylmethyl-benzenesulfonamide
5626-92-6 [RN]
Benzenesulfonamide, 4-amino-N-(2-furanylmethyl)- [ACD/Index Name]
[(4-aminophenyl)sulfonyl](2-furylmethyl)amine
4-amino-N-(furan-2-ylmethyl)benzene-1-sulfonamide
4-amino-N-[(furan-2-yl)methyl]benzene-1-sulfonamide
More...

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

MFCD02223638 [DBID]
BAS 01318523 [DBID]
EU-0017037 [DBID]
ZINC02487602 [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: 454.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.7±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 64.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.05
    ACD/KOC (pH 5.5): 94.68
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.05
    ACD/KOC (pH 7.4): 94.68
    Polar Surface Area: 94 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 185.8±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 5.14E-006 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):  3236
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5250.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -8.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3937
   Biowin2 (Non-Linear Model)     :   0.0772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1943
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1171
 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):  0.000685 Pa (5.14E-006 mm Hg)
  Log Koa (Koawin est  ): 9.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  0.00228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3370 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1310
      Log Koc:  3.117 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.523E+007  hours   (1.468E+006 days)
    Half-Life from Model Lake : 3.843E+008  hours   (1.601E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000408        1.94         1000       
   Water     40.7            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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