ChemSpider 2D Image | 2,3,5,6-Tetramethyl-N-propylbenzenesulfonamide | C13H21NO2S

2,3,5,6-Tetramethyl-N-propylbenzenesulfonamide

  • Molecular FormulaC13H21NO2S
  • Average mass255.376 Da
  • Monoisotopic mass255.129303 Da
  • ChemSpider ID4304023

More details:

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

2,3,5,6-Tetramethyl-N-propylbenzenesulfonamide [ACD/IUPAC Name]
2,3,5,6-Tétraméthyl-N-propylbenzènesulfonamide [French] [ACD/IUPAC Name]
2,3,5,6-Tetramethyl-N-propylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,3,5,6-tetramethyl-N-propyl- [ACD/Index Name]
2,3,5,6-Tetramethyl-N-propyl-benzenesulfonamide
727696-14-2 [RN]
AC1NNZED
AGN-PC-0LN556
AKOS001039302
AP-263/43491436
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06078012 [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: 396.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.5±30.7 °C
    Index of Refraction: 1.513
    Molar Refractivity: 71.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 438.26
    ACD/KOC (pH 5.5): 2707.43
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.25
    ACD/KOC (pH 7.4): 2707.36
    Polar Surface Area: 55 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 238.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-006  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  8.347
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.8443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2257
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7740
 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):  0.00537 Pa (4.03E-005 mm Hg)
  Log Koa (Koawin est  ): 8.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000558 
       Octanol/air (Koa) model:  2.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8135 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5639
      Log Koc:  3.751 

 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 = 2.386 (BCF = 243.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      388.3  hours   (16.18 days)
    Half-Life from Model Lake :       4370  hours   (182.1 days)

 Removal In Wastewater Treatment:
    Total removal:              30.60  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.18  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.524           15.3         1000       
   Water     16.6            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  4.02            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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