ChemSpider 2D Image | 4-{2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]ethyl}morpholin-4-ium | C14H19N2O2S

4-{2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]ethyl}morpholin-4-ium

  • Molecular FormulaC14H19N2O2S
  • Average mass279.377 Da
  • Monoisotopic mass279.116180 Da
  • ChemSpider ID7637637

  • Charge - Charge

More details:

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

4-{2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]ethyl}morpholin-4-ium [ACD/IUPAC Name]
4-{2-[(6-Methyl-1,3-benzoxazol-2-yl)sulfanyl]ethyl}morpholin-4-ium [German] [ACD/IUPAC Name]
4-{2-[(6-Méthyl-1,3-benzoxazol-2-yl)sulfanyl]éthyl}morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[2-[(6-methyl-2-benzoxazolyl)thio]ethyl]- [ACD/Index Name]

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

ZINC08216131 [DBID]

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

Density:
Boiling Point: 424.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 87.08
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 43.41
ACD/KOC (pH 7.4): 508.06
Polar Surface Area: 65 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  942.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3281.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1171
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2457  (months      )
   Biowin4 (Primary Survey Model) :   3.0798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0445
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5822
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 14.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  25.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6369 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8643
      Log Koc:  3.937 

 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 = 1.327 (BCF = 21.21)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.798E+009  hours   (4.082E+008 days)
    Half-Life from Model Lake : 1.069E+011  hours   (4.454E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       5.98e-007       1.33         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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