ChemSpider 2D Image | 4-Chloro-N-(tetrahydro-3-thiophenyl)benzenesulfonamide | C10H12ClNO2S2

4-Chloro-N-(tetrahydro-3-thiophenyl)benzenesulfonamide

  • Molecular FormulaC10H12ClNO2S2
  • Average mass277.791 Da
  • Monoisotopic mass276.999786 Da
  • ChemSpider ID2084180

More details:

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

4-Chlor-N-(tetrahydro-3-thiophenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(tetrahydro-3-thiophenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(tétrahydro-3-thiophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-(tetrahydro-3-thienyl)- [ACD/Index Name]
N1-tetrahydrothiophen-3-yl-4-chlorobenzene-1-sulfonamide
4-CHLORO-N-(THIOLAN-3-YL)BENZENESULFONAMIDE

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

Maybridge3_001192 [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: 432.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.1±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.58
ACD/KOC (pH 5.5): 577.23
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.54
ACD/KOC (pH 7.4): 576.71
Polar Surface Area: 80 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 190.3±5.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  158.1
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4329
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0036
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2685
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.000242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8367 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4249
      Log Koc:  3.628 

 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 = 1.120 (BCF = 13.18)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+005  hours   (7146 days)
    Half-Life from Model Lake : 1.871E+006  hours   (7.796E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0457          8.06         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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