ChemSpider 2D Image | N-(5-Iodo-2-pyridinyl)-3-methylbenzenesulfonamide | C12H11IN2O2S

N-(5-Iodo-2-pyridinyl)-3-methylbenzenesulfonamide

  • Molecular FormulaC12H11IN2O2S
  • Average mass374.197 Da
  • Monoisotopic mass373.958588 Da
  • ChemSpider ID2946679

More details:

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

Benzenesulfonamide, N-(5-iodo-2-pyridinyl)-3-methyl- [ACD/Index Name]
N-(5-Iod-2-pyridinyl)-3-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(5-Iodo-2-pyridinyl)-3-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(5-Iodo-2-pyridinyl)-3-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 480.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.2±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.00
ACD/KOC (pH 5.5): 984.49
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 21.77
ACD/KOC (pH 7.4): 196.66
Polar Surface Area: 67 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 210.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  8.87
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2891
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0383  (months      )
   Biowin4 (Primary Survey Model) :   3.0935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7196
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4374
 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):  0.000113 Pa (8.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8981 E-12 cm3/molecule-sec
      Half-Life =     2.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2823
      Log Koc:  3.451 

 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 = 1.732 (BCF = 53.92)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+007  hours   (6.05E+005 days)
    Half-Life from Model Lake : 1.584E+008  hours   (6.6E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000893        65.9         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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