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Search term: MF = 'C_{12}H_{13}N_{3}O_{2}S'
ChemSpider 2D Image | 4-Amino-N-(2-pyridinylmethyl)benzenesulfonamide | C12H13N3O2S

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

  • Molecular FormulaC12H13N3O2S
  • Average mass263.315 Da
  • Monoisotopic mass263.072845 Da
  • ChemSpider ID2896977

More details:

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

294889-56-8 [RN]
4-Amino-N-(2-pyridinylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(2-pyridinylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(2-pyridinylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
4-AMINO-N-[(PYRIDIN-2-YL)METHYL]BENZENE-1-SULFONAMIDE
Benzenesulfonamide, 4-amino-N-(2-pyridinylmethyl)- [ACD/Index Name]
[(4-aminophenyl)sulfonyl](2-pyridylmethyl)amine
4-amino-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
4-Amino-N-(tert-butyl)benzamide [ACD/IUPAC Name]
More...

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

EU-0039085 [DBID]
MFCD02109647 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 484.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.6±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 70.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 64.36
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 2.47
    ACD/KOC (pH 7.4): 66.55
    Polar Surface Area: 93 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 196.2±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  1.679e+005
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.799E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -11.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2339
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2524
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4286
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6200 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2415
      Log Koc:  3.383 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+010  hours   (1.144E+009 days)
    Half-Life from Model Lake : 2.995E+011  hours   (1.248E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9e-007          7.87         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr

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