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Search term: MF = 'C_{18}H_{22}N_{2}O_{5}S'

ChemSpider 2D Image | 2-(4-Ethoxyphenoxy)-5-(4-morpholinylsulfonyl)aniline | C18H22N2O5S

2-(4-Ethoxyphenoxy)-5-(4-morpholinylsulfonyl)aniline

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID3059414

More details:






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

2-(4-Ethoxyphenoxy)-5-(4-morpholinylsulfonyl)anilin [German] [ACD/IUPAC Name]
2-(4-Ethoxyphenoxy)-5-(4-morpholinylsulfonyl)aniline [ACD/IUPAC Name]
2-(4-Éthoxyphénoxy)-5-(4-morpholinylsulfonyl)aniline [French] [ACD/IUPAC Name]
2-(4-Ethoxy-phenoxy)-5-(morpholine-4-sulfonyl)-phenylamine
Benzenamine, 2-(4-ethoxyphenoxy)-5-(4-morpholinylsulfonyl)- [ACD/Index Name]
2-(4-ethoxyphenoxy)-5-(morpholine-4-sulfonyl)aniline
2-(4-Ethoxyphenoxy)-5-(morpholinosulfonyl)aniline
2-?(4-?ethoxyphenoxy)?-?5-?(4-?morpholinylsulfonyl)?-Benzenamine
735322-12-0 [RN]
MFCD04614624 [MDL number]

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

ZINC03886601 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.8±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.65
ACD/KOC (pH 5.5): 271.22
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.74
ACD/KOC (pH 7.4): 272.60
Polar Surface Area: 99 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 289.2±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-011  (Modified Grain method)
    Subcooled liquid VP: 6.01E-009 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):  204.3
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -12.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2501
   Biowin2 (Non-Linear Model)     :   0.0390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1030  (months      )
   Biowin4 (Primary Survey Model) :   3.3379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0068
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5446
 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):  8.01E-007 Pa (6.01E-009 mm Hg)
  Log Koa (Koawin est  ): 13.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5109 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  624
      Log Koc:  2.795 

 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 = 0.480 (BCF = 3.019)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+011  hours   (5.61E+009 days)
    Half-Life from Model Lake : 1.469E+012  hours   (6.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.68e-005       2.05         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr




                    

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