ChemSpider 2D Image | 2-(3-Methoxyphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate | C17H13NO5

2-(3-Methoxyphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate

  • Molecular FormulaC17H13NO5
  • Average mass311.289 Da
  • Monoisotopic mass311.079376 Da
  • ChemSpider ID733316

More details:

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

2-(3-Methoxyphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl-acetat [German] [ACD/IUPAC Name]
4H-3,1-Benzoxazin-4-one, 6-(acetyloxy)-2-(3-methoxyphenyl)- [ACD/Index Name]
Acétate de 2-(3-méthoxyphényl)-4-oxo-4H-3,1-benzoxazin-6-yle [French] [ACD/IUPAC Name]
Acetic acid 2-(3-methoxy-phenyl)-4-oxo-4H-benzo[d][1,3]oxazin-6-yl ester
[2-(3-METHOXYPHENYL)-4-OXO-3,1-BENZOXAZIN-6-YL] ACETATE
2-(3-methoxyphenyl)-4-oxo-4H-benzo[d][1,3]oxazin-6-yl acetate
354120-29-9 [RN]
DCVZQYATKQILBF-UHFFFAOYSA-N

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

AN-979/14153003 [DBID]
BAS 02981971 [DBID]
ZINC00367658 [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: 471.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 213.2±21.2 °C
    Index of Refraction: 1.604
    Molar Refractivity: 81.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.57
    ACD/KOC (pH 5.5): 725.09
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.57
    ACD/KOC (pH 7.4): 725.10
    Polar Surface Area: 74 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 237.7±7.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  358
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0796
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9337  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7271
   Biowin6 (MITI Non-Linear Model):   0.6533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5306
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 9.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.0021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1778 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1757
      Log Koc:  3.245 

 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 = 0.625 (BCF = 4.213)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.887E+006  hours   (2.869E+005 days)
    Half-Life from Model Lake : 7.513E+007  hours   (3.13E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0084          5.22         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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