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Search term: 155731-14-9 (Found by approved synonym)
ChemSpider 2D Image | N-tert-Butyl-5-chlorothiophene-2-sulfonamide | C8H12ClNO2S2

N-tert-Butyl-5-chlorothiophene-2-sulfonamide

  • Molecular FormulaC8H12ClNO2S2
  • Average mass253.769 Da
  • Monoisotopic mass252.999802 Da
  • ChemSpider ID8281850

More details:

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

155731-14-9 [RN]
2-Thiophenesulfonamide, 5-chloro-N-(1,1-dimethylethyl)- [ACD/Index Name]
5-Chlor-N-(2-methyl-2-propanyl)-2-thiophensulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-(2-methyl-2-propanyl)-2-thiophenesulfonamide [ACD/IUPAC Name]
5-Chloro-N-(2-méthyl-2-propanyl)-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
5-Chlorothiophene-2-sulfonic acid tert-butylamide
N-tert-Butyl-5-chlorothiophene-2-sulfonamide
(tert-butyl)[(5-chloro(2-thienyl))sulfonyl]amine
[155731-14-9] [RN]
'155731-14-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 349.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 164.9±30.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 60.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.98
    ACD/KOC (pH 5.5): 713.26
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.98
    ACD/KOC (pH 7.4): 713.21
    Polar Surface Area: 83 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 191.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000135 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):  119.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -4.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2604
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2197  (months      )
   Biowin4 (Primary Survey Model) :   3.1628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3300
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 7.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  3.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.000251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9351 E-12 cm3/molecule-sec
      Half-Life =     5.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  792.9
      Log Koc:  2.899 

 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 = 1.351 (BCF = 22.42)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1070  hours   (44.58 days)
    Half-Life from Model Lake : 1.181E+004  hours   (491.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            133          1000       
   Water     17.6            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  0.207           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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