ChemSpider 2D Image | 4-Propyl-N-[2-(2-thienyl)ethyl]benzenesulfonamide | C15H19NO2S2

4-Propyl-N-[2-(2-thienyl)ethyl]benzenesulfonamide

  • Molecular FormulaC15H19NO2S2
  • Average mass309.447 Da
  • Monoisotopic mass309.085724 Da
  • ChemSpider ID3020850

More details:

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

4-propyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
4-Propyl-N-[2-(2-thienyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-Propyl-N-[2-(2-thiényl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Propyl-N-[2-(2-thienyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-propyl-N-[2-(2-thienyl)ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 678.93
ACD/KOC (pH 5.5): 3703.59
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 678.83
ACD/KOC (pH 7.4): 3703.00
Polar Surface Area: 83 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 256.0±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 9.59E-007 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):  1.946
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.812E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.4425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1631
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1031
 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):  0.000128 Pa (9.59E-007 mm Hg)
  Log Koa (Koawin est  ): 9.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.0988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0142 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.151E+004
      Log Koc:  4.712 

 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 = 2.676 (BCF = 474.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9811  hours   (408.8 days)
    Half-Life from Model Lake : 1.072E+005  hours   (4465 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.178           6.58         1000       
   Water     14.3            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  8.12            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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