ChemSpider 2D Image | N-Isobutyl-4-(2-methyl-2-propanyl)benzenesulfonamide | C14H23NO2S

N-Isobutyl-4-(2-methyl-2-propanyl)benzenesulfonamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID732210

More details:






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

Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(2-methylpropyl)- [ACD/Index Name]
N-Isobutyl-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-Isobutyl-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-Isobutyl-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-tert-butyl-N-(2-methylpropyl)benzene-1-sulfonamide
4-tert-butyl-N-(2-methylpropyl)benzenesulfonamide
4-tert-butyl-N-isobutylbenzenesulfonamide
791796-93-5 [RN]
AC1LHHPN
AGN-PC-0JWTAJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/43024864 [DBID]
ZINC00365450 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 363.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.4±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): 3.91
ACD/BCF (pH 5.5): 553.23
ACD/KOC (pH 5.5): 3198.72
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 553.21
ACD/KOC (pH 7.4): 3198.58
Polar Surface Area: 55 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 256.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-006  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  5.307
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7574 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]:  3.961E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -3.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4354
   Biowin2 (Non-Linear Model)     :   0.0731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0119
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4176
 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):  0.00789 Pa (5.92E-005 mm Hg)
  Log Koa (Koawin est  ): 7.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8250 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8326
      Log Koc:  3.920 

 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 = 2.492 (BCF = 310.5)
       log Kow used: 4.15 (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:              37.50  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.93  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.594           17.3         1000       
   Water     16.2            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  5.42            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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