ChemSpider 2D Image | Meseclazone | C11H10ClNO3

Meseclazone

  • Molecular FormulaC11H10ClNO3
  • Average mass239.655 Da
  • Monoisotopic mass239.034927 Da
  • ChemSpider ID31698

More details:

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

29053-27-8 [RN]
2H,9H-Isoxazolo[3,2-b][1,3]benzoxazin-9-one, 7-chloro-3,3a-dihydro-2-methyl- [ACD/Index Name]
51KFT71THG
7-Chlor-2-methyl-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-on [German] [ACD/IUPAC Name]
7-Chloro-2-methyl-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one [ACD/IUPAC Name]
7-Chloro-2-méthyl-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one [French] [ACD/IUPAC Name]
7-Chloro-2-methyl-3,3a-dihydro-2H,9H-isoxazolo[3,2-b][1,3]benzoxazin-9-one
Meseclazona [Spanish] [INN]
Meseclazone [INN] [USAN]
méséclazone [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4097 [DBID]
AIDS128777 [DBID]
AIDS-128777 [DBID]
NSC 297623 [DBID]
NSC297623 [DBID]
W 2395 [DBID]
W-2395 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 435.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±28.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 58.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.69
    ACD/KOC (pH 5.5): 272.07
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.69
    ACD/KOC (pH 7.4): 272.07
    Polar Surface Area: 39 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 162.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-006  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  1128
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10431 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1747
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0653
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2229
 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):  0.00839 Pa (6.29E-005 mm Hg)
  Log Koa (Koawin est  ): 8.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.00852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5299 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.6
      Log Koc:  2.273 

 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 = 0.543 (BCF = 3.49)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.975E+005  hours   (1.656E+004 days)
    Half-Life from Model Lake : 4.337E+006  hours   (1.807E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0216          2.14         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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