ChemSpider 2D Image | MFCD01159687 | C10H9NO2S2

MFCD01159687

  • Molecular FormulaC10H9NO2S2
  • Average mass239.314 Da
  • Monoisotopic mass239.007462 Da
  • ChemSpider ID672555

More details:

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

2-Thiophenesulfonamide, N-phenyl- [ACD/Index Name]
MFCD01159687
N-Phenyl-2-thiophenesulfonamide [ACD/IUPAC Name]
N-Phényl-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-Phenyl-2-thiophensulfonamid [German] [ACD/IUPAC Name]
Thiophene-2-sulfonic acid phenylamide
39810-46-3 [RN]
AC1LGD4L
AGN-PC-0JW5K4
CHEMBL569370
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/12072029 [DBID]
BAS 00763503 [DBID]
ZINC00249412 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 392.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.3±25.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 62.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.82
    ACD/KOC (pH 5.5): 393.24
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 12.10
    ACD/KOC (pH 7.4): 159.53
    Polar Surface Area: 83 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 168.0±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-005 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):  218
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7617
   Biowin2 (Non-Linear Model)     :   0.8037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 7.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6954 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  583.5
      Log Koc:  2.766 

 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 = 1.188 (BCF = 15.43)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7133  hours   (297.2 days)
    Half-Life from Model Lake : 7.795E+004  hours   (3248 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.222           5.74         1000       
   Water     22.3            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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