ChemSpider 2D Image | 3-(5-Chloro-benzooxazol-2-ylsulfanyl)-1-morpholin-4-yl-propan-1-one | C14H15ClN2O3S

3-(5-Chloro-benzooxazol-2-ylsulfanyl)-1-morpholin-4-yl-propan-1-one

  • Molecular FormulaC14H15ClN2O3S
  • Average mass326.798 Da
  • Monoisotopic mass326.049194 Da
  • ChemSpider ID564677

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

1-Propanone, 3-[(5-chloro-2-benzoxazolyl)thio]-1-(4-morpholinyl)- [ACD/Index Name]
3-(5-Chloro-benzooxazol-2-ylsulfanyl)-1-morpholin-4-yl-propan-1-one
3-[(5-Chlor-1,3-benzoxazol-2-yl)sulfanyl]-1-(4-morpholinyl)-1-propanon [German] [ACD/IUPAC Name]
3-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(4-morpholinyl)-1-propanone [ACD/IUPAC Name]
3-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(4-morpholinyl)-1-propanone [French] [ACD/IUPAC Name]
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(morpholin-4-yl)propan-1-one
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
5-chloro-1,3-benzoxazol-2-yl 3-(4-morpholinyl)-3-oxopropyl sulfide
724439-24-1 [RN]
AC1LDLGI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/42160826 [DBID]
BAS 06982481 [DBID]
MLS000075151 [DBID]
SMR000014106 [DBID]
ZINC00386110 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 529.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.1±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 100.13
    ACD/KOC (pH 5.5): 941.07
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 100.13
    ACD/KOC (pH 7.4): 941.07
    Polar Surface Area: 81 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 229.7±5.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-009  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  111.6
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1501.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.770E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -14.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2723
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0766
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1057
 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):  5.28E-005 Pa (3.96E-007 mm Hg)
  Log Koa (Koawin est  ): 16.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  9.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2115 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5418
      Log Koc:  3.734 

 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 = 0.998 (BCF = 9.959)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+013  hours   (4.464E+011 days)
    Half-Life from Model Lake : 1.169E+014  hours   (4.869E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       2.47e-009       2.75         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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