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Search term: MF = 'C_{15}H_{17}NO_{6}'
ChemSpider 2D Image | Methyl [2-(2-acetoxyethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]acetate | C15H17NO6

Methyl [2-(2-acetoxyethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]acetate

  • Molecular FormulaC15H17NO6
  • Average mass307.299 Da
  • Monoisotopic mass307.105591 Da
  • ChemSpider ID2046877

More details:

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

[2-(2-Acétoxyéthyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H-1,4-Benzoxazine-6-acetic acid, 2-[2-(acetyloxy)ethyl]-3,4-dihydro-3-oxo-, methyl ester [ACD/Index Name]
860648-55-1 [RN]
Methyl [2-(2-acetoxyethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]acetate [ACD/IUPAC Name]
Methyl 2-[2-(acetyloxy)ethyl]-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-6-acetate
Methyl-[2-(2-acetoxyethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]acetat [German] [ACD/IUPAC Name]
2-[6-(2-methoxy-2-oxoethyl)-3-oxo-2,4-dihydro-1,4-benzoxazin-2-yl]ethyl acetate
2-[6-(2-methoxy-2-oxoethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethyl acetate
methyl 2-{2-[2-(acetyloxy)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl}acetate
METHYL-2-(2-(2-(ACETYLOXY)ETHYL)-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL)ACETATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 466.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.8±28.7 °C
    Index of Refraction: 1.522
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.93
    ACD/KOC (pH 5.5): 153.19
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.93
    ACD/KOC (pH 7.4): 153.20
    Polar Surface Area: 91 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 246.7±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  477
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -12.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3463
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6133  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8883
   Biowin6 (MITI Non-Linear Model):   0.8531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3141
 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):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  25.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5994 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.5
      Log Koc:  1.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.170E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.304  days   
  Kb Half-Life at pH 7:     253.037  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.533 (BCF = 3.414)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+011  hours   (4.521E+009 days)
    Half-Life from Model Lake : 1.184E+012  hours   (4.932E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.1e-007        7.21         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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