ChemSpider 2D Image | 6-(2-chloroacetyl)-2,4-dimethyl-2H-1,4-benzoxazin-3-one | C12H12ClNO3

6-(2-chloroacetyl)-2,4-dimethyl-2H-1,4-benzoxazin-3-one

  • Molecular FormulaC12H12ClNO3
  • Average mass253.682 Da
  • Monoisotopic mass253.050568 Da
  • ChemSpider ID4987085

More details:

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

128101-39-3 [RN]
2H-1,4-Benzoxazin-3(4H)-one, 6-(2-chloroacetyl)-2,4-dimethyl- [ACD/Index Name]
6-(2-Chloroacétyl)-2,4-diméthyl-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-(2-chloroacetyl)-2,4-dimethyl-2H-1,4-benzoxazin-3-one
6-(2-chloroacetyl)-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
6-(2-Chloro-acetyl)-2,4-dimethyl-4H-benzo[1,4]oxazin-3-one
6-(Chloracetyl)-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-(Chloroacetyl)-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-(2-chloroacetyl)-2,4-dimethyl-1,4-benzoxazin-3-one
6-(2-Chloroacetyl)-2,4-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 01042611 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.9±30.1 °C
    Index of Refraction: 1.554
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.42
    ACD/KOC (pH 5.5): 198.91
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.42
    ACD/KOC (pH 7.4): 198.92
    Polar Surface Area: 47 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 197.8±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  2.042e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37780 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -9.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3850
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2856
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7099
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7677 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.89
      Log Koc:  1.110 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.861E+008  hours   (1.192E+007 days)
    Half-Life from Model Lake : 3.121E+009  hours   (1.3E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.92e-005       1.13         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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