ChemSpider 2D Image | 4-{2-Isopropyl-4-[(4-methylphenyl)sulfonyl]-1,3-oxazol-5-yl}morpholine | C17H22N2O4S

4-{2-Isopropyl-4-[(4-methylphenyl)sulfonyl]-1,3-oxazol-5-yl}morpholine

  • Molecular FormulaC17H22N2O4S
  • Average mass350.433 Da
  • Monoisotopic mass350.130035 Da
  • ChemSpider ID1436445

More details:

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

4-{2-Isopropyl-4-[(4-methylphenyl)sulfonyl]-1,3-oxazol-5-yl}morpholin [German] [ACD/IUPAC Name]
4-{2-Isopropyl-4-[(4-methylphenyl)sulfonyl]-1,3-oxazol-5-yl}morpholine [ACD/IUPAC Name]
4-{2-Isopropyl-4-[(4-méthylphényl)sulfonyl]-1,3-oxazol-5-yl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[2-(1-methylethyl)-4-[(4-methylphenyl)sulfonyl]-5-oxazolyl]- [ACD/Index Name]
303177-30-2 [RN]
4-[4-(4-methylbenzenesulfonyl)-2-(propan-2-yl)-1,3-oxazol-5-yl]morpholine
4-[4-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-oxazol-5-yl]morpholine
4-{4-[(4-methylphenyl)sulfonyl]-2-(propan-2-yl)-1,3-oxazol-5-yl}morpholine

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

ZINC02217337 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 522.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.8±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 91.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.75
    ACD/KOC (pH 5.5): 346.07
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.75
    ACD/KOC (pH 7.4): 346.08
    Polar Surface Area: 81 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 283.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  35.45
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.736E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1374
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0116  (months      )
   Biowin4 (Primary Survey Model) :   2.9073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2695
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9701
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 14.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  32.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4178 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 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    :  2492
      Log Koc:  3.396 

 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 = 1.319 (BCF = 20.87)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+010  hours   (6.001E+008 days)
    Half-Life from Model Lake : 1.571E+011  hours   (6.547E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.24e-006       2.94         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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