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ChemSpider 2D Image | 4-Methyl-N-(3-methylbenzyl)benzenesulfonamide | C15H17NO2S

4-Methyl-N-(3-methylbenzyl)benzenesulfonamide

  • Molecular FormulaC15H17NO2S
  • Average mass275.366 Da
  • Monoisotopic mass275.097992 Da
  • ChemSpider ID2773350

More details:

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

4-Methyl-N-(3-methylbenzyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-(3-méthylbenzyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-(3-methylbenzyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[(3-methylphenyl)methyl]- [ACD/Index Name]
[(3-methylphenyl)methyl][(4-methylphenyl)sulfonyl]amine
4-Methyl-N-(3-methyl-benzyl)-benzenesulfonamide
4-METHYL-N-[(3-METHYLPHENYL)METHYL]BENZENE-1-SULFONAMIDE
4-METHYL-N-[(3-METHYLPHENYL)METHYL]BENZENESULFONAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 431.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.9±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.66
ACD/KOC (pH 5.5): 1314.16
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.65
ACD/KOC (pH 7.4): 1314.07
Polar Surface Area: 55 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 233.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.92E-006 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):  13.3
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.538E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -5.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7258
   Biowin2 (Non-Linear Model)     :   0.5628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6782
 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):  0.000656 Pa (4.92E-006 mm Hg)
  Log Koa (Koawin est  ): 9.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  0.000288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6950 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.341E+004
      Log Koc:  4.369 

 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 = 2.102 (BCF = 126.4)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+004  hours   (444.4 days)
    Half-Life from Model Lake : 1.165E+005  hours   (4854 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           11.3         1000       
   Water     15.2            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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