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Search term: MF = 'C_{15}H_{16}IN_{3}O_{2}S_{2}'
ChemSpider 2D Image | 3-{[(2-Iodophenyl)carbamothioyl]amino}-N,N-dimethylbenzenesulfonamide | C15H16IN3O2S2

3-{[(2-Iodophenyl)carbamothioyl]amino}-N,N-dimethylbenzenesulfonamide

  • Molecular FormulaC15H16IN3O2S2
  • Average mass461.341 Da
  • Monoisotopic mass460.972839 Da
  • ChemSpider ID4018028

More details:

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

3-{[(2-Iodophenyl)carbamothioyl]amino}-N,N-dimethylbenzenesulfonamide [ACD/IUPAC Name]
3-{[(2-Iodophényl)carbamothioyl]amino}-N,N-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-{[(2-Iodphenyl)carbamothioyl]amino}-N,N-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-[[[(2-iodophenyl)amino]thioxomethyl]amino]-N,N-dimethyl- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 528.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.725
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.04
ACD/KOC (pH 5.5): 823.05
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.02
ACD/KOC (pH 7.4): 822.88
Polar Surface Area: 102 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 265.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.59E-009 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):  1.472
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.295E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0206
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0805  (months      )
   Biowin4 (Primary Survey Model) :   3.2605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6544
 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):  6.12E-007 Pa (4.59E-009 mm Hg)
  Log Koa (Koawin est  ): 13.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9 
       Octanol/air (Koa) model:  3.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7407 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2196
      Log Koc:  3.342 

 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 = 1.945 (BCF = 88.11)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.987E+008  hours   (1.245E+007 days)
    Half-Life from Model Lake : 3.259E+009  hours   (1.358E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0057          9.97         1000       
   Water     9.43            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.698           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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