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Search term: MF = 'C_{19}H_{25}NO_{3}S'
ChemSpider 2D Image | 4-Methyl-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzenesulfonamide | C19H25NO3S

4-Methyl-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzenesulfonamide

  • Molecular FormulaC19H25NO3S
  • Average mass347.472 Da
  • Monoisotopic mass347.155518 Da
  • ChemSpider ID1638784

More details:

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

4-Methyl-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-{2-[4-(2-méthyl-2-propanyl)phénoxy]éthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]-4-methyl- [ACD/Index Name]
{2-[4-(tert-butyl)phenoxy]ethyl}[(4-methylphenyl)sulfonyl]amine
N-[2-(4-tert-butylphenoxy)ethyl]-4-methylbenzene-1-sulfonamide
N-[2-(4-tert-butylphenoxy)ethyl]-4-methylbenzenesulfonamide

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

ZINC02838860 [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: 489.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.9±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1786.61
ACD/KOC (pH 5.5): 7402.86
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1785.78
ACD/KOC (pH 7.4): 7399.42
Polar Surface Area: 64 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 307.9±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-009  (Modified Grain method)
    Subcooled liquid VP: 3.44E-007 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):  0.3277
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5848
   Biowin2 (Non-Linear Model)     :   0.3051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0862  (months      )
   Biowin4 (Primary Survey Model) :   3.2016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1485
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6421
 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):  4.59E-005 Pa (3.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0654 
       Octanol/air (Koa) model:  0.0424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9333 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.98E+004
      Log Koc:  4.902 

 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 = 3.170 (BCF = 1478)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.18E+004  hours   (2992 days)
    Half-Life from Model Lake : 7.835E+005  hours   (3.264E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0531          3.95         1000       
   Water     7.82            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  25.5            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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