ChemSpider 2D Image | seclazone | C10H8ClNO3

seclazone

  • Molecular FormulaC10H8ClNO3
  • Average mass225.628 Da
  • Monoisotopic mass225.019272 Da
  • ChemSpider ID31697

More details:

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

29050-11-1 [RN]
2H,9H-Isoxazolo[3,2-b][1,3]benzoxazin-9-one, 7-chloro-3,3a-dihydro- [ACD/Index Name]
3,3a-Dihydro-7-chloro-2H,9H-isoxazolo[3,2-b][1,3]benzoxazin-9-one
7-Chlor-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-on [German] [ACD/IUPAC Name]
7-Chloro-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one [ACD/IUPAC Name]
7-Chloro-3,3a-dihydro-2H,9H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one [French] [ACD/IUPAC Name]
7-Chloro-3,3a-dihydro-2H,9H-isoxazolo[3,2-b][1,3]benzoxazin-9-one
JW3UZ4I1A8
seclazone
UNII:JW3UZ4I1A8
More...

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

3239 [DBID]
AIDS128687 [DBID]
AIDS-128687 [DBID]
BRN 1078684 [DBID]
NSC 294833 [DBID]
NSC294833 [DBID]
W 2354 [DBID]
W-2354 [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: 444.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.5±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 53.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.62
ACD/KOC (pH 5.5): 175.98
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.62
ACD/KOC (pH 7.4): 175.98
Polar Surface Area: 39 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 145.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-006  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  3055
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32441 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 :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.222E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1814
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1139
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1430
 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):  0.0132 Pa (9.89E-005 mm Hg)
  Log Koa (Koawin est  ): 8.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  5.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00815 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2200 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 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): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.8
      Log Koc:  2.064 

 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 = 0.221 (BCF = 1.665)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.113E+005  hours   (2.13E+004 days)
    Half-Life from Model Lake : 5.578E+006  hours   (2.324E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.019           2.15         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement