ChemSpider 2D Image | 3-Methyl-6-(piperidine-1-sulfonyl)-3H-benzooxazol-2-one | C13H16N2O4S

3-Methyl-6-(piperidine-1-sulfonyl)-3H-benzooxazol-2-one

  • Molecular FormulaC13H16N2O4S
  • Average mass296.342 Da
  • Monoisotopic mass296.083069 Da
  • ChemSpider ID923744

More details:

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

2(3H)-Benzoxazolone, 3-methyl-6-(1-piperidinylsulfonyl)- [ACD/Index Name]
3-Methyl-6-(1-piperidinylsulfonyl)-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-Methyl-6-(1-piperidinylsulfonyl)-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
3-Méthyl-6-(1-pipéridinylsulfonyl)-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
3-Methyl-6-(piperidine-1-sulfonyl)-3H-benzooxazol-2-one
1,3-Benzoxazol-2(3H)-one, 3-methyl-6-(1-piperidinylsulfonyl)-
3-methyl-6-(piperidin-1-ylsulfonyl)-1,3-benzoxazol-2(3H)-one
3-methyl-6-(piperidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-2-one
3-methyl-6-(piperidylsulfonyl)-3-hydrobenzoxazol-2-one
3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
More...

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

A2611/0111007 [DBID]
BAS 06259179 [DBID]
ChemDiv3_009650 [DBID]
ZINC00798923 [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: 469.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 73.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.92
ACD/KOC (pH 5.5): 377.22
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.92
ACD/KOC (pH 7.4): 377.22
Polar Surface Area: 75 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 212.5±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-009  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  792.8
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6860
   Biowin2 (Non-Linear Model)     :   0.4526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0953
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0641
 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):  4.81E-005 Pa (3.61E-007 mm Hg)
  Log Koa (Koawin est  ): 9.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.00047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.0362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2872 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 0.392 (BCF = 2.467)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     3E+006  hours   (1.25E+005 days)
    Half-Life from Model Lake : 3.272E+007  hours   (1.363E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0134          1.15         1000       
   Water     35.7            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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