ChemSpider 2D Image | 2,4,6-Trimethyl-N-(3-pentanyl)benzenesulfonamide | C14H23NO2S

2,4,6-Trimethyl-N-(3-pentanyl)benzenesulfonamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID772984

More details:






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

2,4,6-Trimethyl-N-(3-pentanyl)benzenesulfonamide [ACD/IUPAC Name]
2,4,6-Triméthyl-N-(3-pentanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,4,6-Trimethyl-N-(3-pentanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-(1-ethylpropyl)-2,4,6-trimethyl- [ACD/Index Name]
(ethylpropyl)[(2,4,6-trimethylphenyl)sulfonyl]amine
2,4,6-trimethyl-N-(pentan-3-yl)benzenesulfonamide
2,4,6-trimethyl-N-pentan-3-ylbenzenesulfonamide
349623-78-5 [RN]
benzenesulfonamide, n-???(1-???ethylpropyl)???-???2,???4,???6-???trimethyl-
MFCD02861857
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00456591 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 382.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.2±30.7 °C
Index of Refraction: 1.509
Molar Refractivity: 76.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.57
ACD/KOC (pH 5.5): 4598.28
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.55
ACD/KOC (pH 7.4): 4598.21
Polar Surface Area: 55 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 255.3±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-006  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  3.42
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -3.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.7139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7431
 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):  0.00416 Pa (3.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000721 
       Octanol/air (Koa) model:  3.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0254 
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7528 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.04 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+004
      Log Koc:  4.019 

 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 = 2.664 (BCF = 461.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        250  hours   (10.42 days)
    Half-Life from Model Lake :       2865  hours   (119.4 days)

 Removal In Wastewater Treatment:
    Total removal:              49.13  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.56  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           6.8          1000       
   Water     15.6            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  8.67            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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