ChemSpider 2D Image | N-{3-[Methyl(methylsulfonyl)amino]phenyl}-2-thiophenesulfonamide | C12H14N2O4S3

N-{3-[Methyl(methylsulfonyl)amino]phenyl}-2-thiophenesulfonamide

  • Molecular FormulaC12H14N2O4S3
  • Average mass346.446 Da
  • Monoisotopic mass346.011566 Da
  • ChemSpider ID840255

More details:

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

2-Thiophenesulfonamide, N-[3-[methyl(methylsulfonyl)amino]phenyl]- [ACD/Index Name]
N-{3-[Methyl(methylsulfonyl)amino]phenyl}-2-thiophenesulfonamide [ACD/IUPAC Name]
N-{3-[Méthyl(méthylsulfonyl)amino]phényl}-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-{3-[Methyl(methylsulfonyl)amino]phenyl}-2-thiophensulfonamid [German] [ACD/IUPAC Name]
701945-48-4 [RN]
N-[3-(N-METHYLMETHANESULFONAMIDO)PHENYL]THIOPHENE-2-SULFONAMIDE
N-[3-[methyl(methylsulfonyl)amino]phenyl]thiophene-2-sulfonamide
N-{3-[methyl(methylsulfonyl)amino]phenyl}thiophene-2-sulfonamide
Thiophene-2-sulfonic acid [3-(methanesulfonyl-methyl-amino)-phenyl]-amide

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

BAS 08311277 [DBID]
MLS000064389 [DBID]
SMR000076653 [DBID]
ZINC00609634 [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: 530.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.9±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.59
    ACD/KOC (pH 5.5): 160.54
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 2.27
    ACD/KOC (pH 7.4): 42.37
    Polar Surface Area: 129 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 227.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-008 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):  86.94
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.809E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -7.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.1289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2602
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0089
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 9.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3256 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1201
      Log Koc:  3.080 

 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 = 0.990 (BCF = 9.772)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+006  hours   (8.094E+004 days)
    Half-Life from Model Lake : 2.119E+007  hours   (8.83E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0474          1.27         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement