ChemSpider 2D Image | N-(2,4-Dimethyl-3-pentanyl)-2-thiophenesulfonamide | C11H19NO2S2

N-(2,4-Dimethyl-3-pentanyl)-2-thiophenesulfonamide

  • Molecular FormulaC11H19NO2S2
  • Average mass261.404 Da
  • Monoisotopic mass261.085724 Da
  • ChemSpider ID739403

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

2-Thiophenesulfonamide, N-[2-methyl-1-(1-methylethyl)propyl]- [ACD/Index Name]
N-(2,4-Dimethyl-3-pentanyl)-2-thiophenesulfonamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-3-pentanyl)-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethyl-3-pentanyl)-2-thiophensulfonamid [German] [ACD/IUPAC Name]
Thiophene-2-sulfonic acid (1-isopropyl-2-methyl-propyl)-amide
354786-41-7 [RN]
AC1LHZ66
AGN-PC-0JWXPU
MolPort-001-907-128
N-(1-isopropyl-2-methylpropyl)-2-thiophenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/13878144 [DBID]
BAS 02173214 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 358.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 170.3±25.7 °C
    Index of Refraction: 1.519
    Molar Refractivity: 69.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 91.85
    ACD/KOC (pH 5.5): 884.67
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 91.84
    ACD/KOC (pH 7.4): 884.57
    Polar Surface Area: 83 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 229.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 9.32E-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):  26.4
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -3.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6231
   Biowin2 (Non-Linear Model)     :   0.3311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1912
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2660
 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):  0.0124 Pa (9.32E-005 mm Hg)
  Log Koa (Koawin est  ): 7.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  5.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00864 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.000418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7747 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3189
      Log Koc:  3.504 

 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 = 1.905 (BCF = 80.26)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      344.6  hours   (14.36 days)
    Half-Life from Model Lake :       3895  hours   (162.3 days)

 Removal In Wastewater Treatment:
    Total removal:              10.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           7.38         1000       
   Water     18.2            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.991           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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