ChemSpider 2D Image | 5-(2-Chlorophenyl)-N-[5-(ethylsulfonyl)-2-methoxyphenyl]-1,3-oxazol-2-amine | C18H17ClN2O4S

5-(2-Chlorophenyl)-N-[5-(ethylsulfonyl)-2-methoxyphenyl]-1,3-oxazol-2-amine

  • Molecular FormulaC18H17ClN2O4S
  • Average mass392.857 Da
  • Monoisotopic mass392.059753 Da
  • ChemSpider ID4487008

More details:

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

2-Oxazolamine, 5-(2-chlorophenyl)-N-[5-(ethylsulfonyl)-2-methoxyphenyl]- [ACD/Index Name]
5-(2-Chlorophenyl)-N-[5-(ethylsulfonyl)-2-methoxyphenyl]-1,3-oxazol-2-amine [ACD/IUPAC Name]
5-(2-Chlorophényl)-N-[5-(éthylsulfonyl)-2-méthoxyphényl]-1,3-oxazol-2-amine [French] [ACD/IUPAC Name]
5-(2-Chlorphenyl)-N-[5-(ethylsulfonyl)-2-methoxyphenyl]-1,3-oxazol-2-amin [German] [ACD/IUPAC Name]
[5-(2-Chloro-phenyl)-oxazol-2-yl]-(5-ethanesulfonyl-2-methoxy-phenyl)-amine
2-Anilino-5-aryloxazole 24
GW622055X

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.4±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.01
ACD/KOC (pH 5.5): 2621.38
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.23
ACD/KOC (pH 7.4): 2622.73
Polar Surface Area: 90 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 291.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-011  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  3.987
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.677E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2763
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9313  (months      )
   Biowin4 (Primary Survey Model) :   3.0843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2969
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5626
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4570 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.666E+004
      Log Koc:  4.824 

 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 = 1.941 (BCF = 87.38)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+011  hours   (3.405E+010 days)
    Half-Life from Model Lake : 8.915E+012  hours   (3.715E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.31e-006       4.63         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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