ChemSpider 2D Image | METHYL 2-(3-OXO-2,4-DIHYDRO-1,4-BENZOXAZIN-2-YL)ACETATE | C11H11NO4

METHYL 2-(3-OXO-2,4-DIHYDRO-1,4-BENZOXAZIN-2-YL)ACETATE

  • Molecular FormulaC11H11NO4
  • Average mass221.209 Da
  • Monoisotopic mass221.068802 Da
  • ChemSpider ID3628402

More details:

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

(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acétate de méthyle [French] [ACD/IUPAC Name]
2H-1,4-Benzoxazine-2-acetic acid, 3,4-dihydro-3-oxo-, methyl ester [ACD/Index Name]
2H-1,4-benzoxazine-2-acetic acid, 3-hydroxy-, methyl ester
73219-44-0 [RN]
Methyl (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate [ACD/IUPAC Name]
METHYL 2-(3-OXO-2,4-DIHYDRO-1,4-BENZOXAZIN-2-YL)ACETATE
methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
methyl 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)acetate
Methyl-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetat [German] [ACD/IUPAC Name]
MFCD03427107 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

550094_ALDRICH [DBID]
EU-0031463 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.6±25.9 °C
Index of Refraction: 1.528
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 90.09
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 90.09
Polar Surface Area: 65 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 177.4±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  4539
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3889.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1585
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7382  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8148
   Biowin6 (MITI Non-Linear Model):   0.8312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2222
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 10.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.0232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.65 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5128 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.1
      Log Koc:  1.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.087 (BCF = 1.223)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.213E+008  hours   (1.339E+007 days)
    Half-Life from Model Lake : 3.505E+009  hours   (1.461E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.77e-005       10.9         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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