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Search term: MF = 'C_{14}H_{17}NO_{2}S_{2}'
ChemSpider 2D Image | N-[1-(2,5-Dimethylphenyl)ethyl]-2-thiophenesulfonamide | C14H17NO2S2

N-[1-(2,5-Dimethylphenyl)ethyl]-2-thiophenesulfonamide

  • Molecular FormulaC14H17NO2S2
  • Average mass295.420 Da
  • Monoisotopic mass295.070068 Da
  • ChemSpider ID12766316

More details:

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

2-Thiophenesulfonamide, N-[1-(2,5-dimethylphenyl)ethyl]- [ACD/Index Name]
N-[1-(2,5-Dimethylphenyl)ethyl]-2-thiophenesulfonamide [ACD/IUPAC Name]
N-[1-(2,5-Diméthylphényl)éthyl]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-[1-(2,5-Dimethylphenyl)ethyl]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
N-[1-(2,5-dimethylphenyl)ethyl]thiophene-2-sulfonamide
[(2,5-dimethylphenyl)ethyl](2-thienylsulfonyl)amine
885418-82-6 [RN]
MFCD05144264
Thiophene-2-sulfonic acid [1-(2,5-dimethyl-phenyl)-ethyl]-amide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 442.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.5±29.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 80.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 257.68
    ACD/KOC (pH 5.5): 1851.23
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 257.65
    ACD/KOC (pH 7.4): 1851.01
    Polar Surface Area: 83 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 240.0±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-008  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  6.388
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.440E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -5.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7162
   Biowin2 (Non-Linear Model)     :   0.4920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0438
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5265
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 9.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.000693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.0526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3228 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.142E+004
      Log Koc:  4.331 

 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 = 2.285 (BCF = 192.7)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+004  hours   (638.3 days)
    Half-Life from Model Lake : 1.673E+005  hours   (6969 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.182           7.27         1000       
   Water     15              900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  2.67            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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