ChemSpider 2D Image | Methyl [4-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate | C21H23NO7

Methyl [4-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate

  • Molecular FormulaC21H23NO7
  • Average mass401.410 Da
  • Monoisotopic mass401.147461 Da
  • ChemSpider ID3868258

More details:

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

[4-(3,4,5-Triméthoxybenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H-1,4-Benzoxazine-3-acetic acid, 3,4-dihydro-4-(3,4,5-trimethoxybenzoyl)-, methyl ester [ACD/Index Name]
Methyl [4-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate [ACD/IUPAC Name]
Methyl-[4-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetat [German] [ACD/IUPAC Name]
439096-44-3 [RN]
methyl 2-[4-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
MFCD03012096 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 292.0±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.75
    ACD/KOC (pH 5.5): 477.02
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.75
    ACD/KOC (pH 7.4): 477.02
    Polar Surface Area: 84 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 325.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-008 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):  63.02
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -13.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4684
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1656  (months      )
   Biowin4 (Primary Survey Model) :   4.0115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9017
   Biowin6 (MITI Non-Linear Model):   0.7099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2067
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 15.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0304 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2444
      Log Koc:  3.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.813 (BCF = 6.497)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+012  hours   (1.145E+011 days)
    Half-Life from Model Lake : 2.997E+013  hours   (1.249E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.6e-007        1.81         1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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