ChemSpider 2D Image | N-(2,4-Dimethyl-3-pentanyl)-4-methylbenzenesulfonamide | C14H23NO2S

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

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID713051

More details:

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

Benzenesulfonamide, 4-methyl-N-[2-methyl-1-(1-methylethyl)propyl]- [ACD/Index Name]
N-(1-Isopropyl-2-methyl-propyl)-4-methyl-benzenesulfonamide
N-(2,4-Dimethyl-3-pentanyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-3-pentanyl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethyl-3-pentanyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
[2-methyl-1-(methylethyl)propyl][(4-methylphenyl)sulfonyl]amine
N-(1-isopropyl-2-methylpropyl)-4-methylbenzenesulfonamide
N-(2,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide

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

AG-690/15436247 [DBID]
BAS 02810587 [DBID]
ZINC00328801 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 367.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 175.8±25.9 °C
Index of Refraction: 1.506
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: 4.07
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 474.10
ACD/KOC (pH 5.5): 2864.11
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 474.08
ACD/KOC (pH 7.4): 2863.98
Polar Surface Area: 55 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 256.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-006  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  5.696
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -3.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6740
   Biowin2 (Non-Linear Model)     :   0.4403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1654
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7332
 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):  0.009 Pa (6.75E-005 mm Hg)
  Log Koa (Koawin est  ): 7.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  1.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9615 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9527
      Log Koc:  3.979 

 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 = 2.464 (BCF = 291.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      173.3  hours   (7.22 days)
    Half-Life from Model Lake :       2028  hours   (84.5 days)

 Removal In Wastewater Treatment:
    Total removal:              35.49  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.93  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           7.56         1000       
   Water     16.4            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  5               8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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