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

4-Ethyl-N-[2-(2-isopropylphenoxy)ethyl]benzenesulfonamide

  • Molecular FormulaC19H25NO3S
  • Average mass347.472 Da
  • Monoisotopic mass347.155518 Da
  • ChemSpider ID1638979

More details:

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

4-Ethyl-N-[2-(2-isopropylphenoxy)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-Éthyl-N-[2-(2-isopropylphénoxy)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethyl-N-[2-(2-isopropylphenoxy)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-ethyl-N-[2-[2-(1-methylethyl)phenoxy]ethyl]- [ACD/Index Name]
[(4-ethylphenyl)sulfonyl]{2-[2-(methylethyl)phenoxy]ethyl}amine
4-ethyl-N-{2-[2-(propan-2-yl)phenoxy]ethyl}benzene-1-sulfonamide
4-ethyl-N-{2-[2-(propan-2-yl)phenoxy]ethyl}benzenesulfonamide

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

ZINC02839033 [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: 493.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.5±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: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1164.39
ACD/KOC (pH 5.5): 5448.94
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.76
ACD/KOC (pH 7.4): 5446.00
Polar Surface Area: 64 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 307.8±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.3044
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09405 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]:  7.810E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.8141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2235  (months      )
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0260
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1392
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  0.0454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6986 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.089E+005
      Log Koc:  5.037 

 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 = 3.199 (BCF = 1580)
       log Kow used: 5.06 (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:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0527          3.79         1000       
   Water     7.73            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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