ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-thiophenesulfonamide | C12H13NO2S2

N-(3,4-Dimethylphenyl)-2-thiophenesulfonamide

  • Molecular FormulaC12H13NO2S2
  • Average mass267.367 Da
  • Monoisotopic mass267.038757 Da
  • ChemSpider ID766783

More details:

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

2-Thiophenesulfonamide, N-(3,4-dimethylphenyl)- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-thiophenesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-thiophensulfonamid [German] [ACD/IUPAC Name]
Thiophene-2-sulfonic acid (3,4-dimethyl-phenyl)-amide
332354-73-1 [RN]
AC1LGWNS
AGN-PC-0JXG8C
MolPort-001-971-647
N-(3,4-dimethylphenyl)thiophene-2-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/13777222 [DBID]
BAS 02027030 [DBID]
BIM-0012116.P001 [DBID]
CBMicro_011950 [DBID]
ZINC00447380 [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: 416.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.8±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 71.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.65
    ACD/KOC (pH 5.5): 1072.69
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 71.45
    ACD/KOC (pH 7.4): 635.27
    Polar Surface Area: 83 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 200.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  17.69
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.608E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -5.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7296
   Biowin2 (Non-Linear Model)     :   0.5906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0490
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  0.000913 Pa (6.85E-006 mm Hg)
  Log Koa (Koawin est  ): 8.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.000138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8244 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1562
      Log Koc:  3.194 

 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 = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6218  hours   (259.1 days)
    Half-Life from Model Lake : 6.797E+004  hours   (2832 days)

 Removal In Wastewater Treatment:
    Total removal:              14.23  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0759          1.85         1000       
   Water     17.6            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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