ChemSpider 2D Image | 2-[6-(2-Methoxy-2-oxoethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate | C20H25NO6

2-[6-(2-Methoxy-2-oxoethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate

  • Molecular FormulaC20H25NO6
  • Average mass375.416 Da
  • Monoisotopic mass375.168182 Da
  • ChemSpider ID2046884

More details:

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

2-[6-(2-Methoxy-2-oxoethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate [ACD/IUPAC Name]
2-[6-(2-Methoxy-2-oxoethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
2H-1,4-Benzoxazine-6-acetic acid, 2-[2-[(cyclohexylcarbonyl)oxy]ethyl]-3,4-dihydro-3-oxo-, methyl ester [ACD/Index Name]
Cyclohexanecarboxylate de 2-[6-(2-méthoxy-2-oxoéthyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]éthyle [French] [ACD/IUPAC Name]
2-[6-(2-methoxy-2-oxoethyl)-3-oxo-2,4-dihydro-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate
860648-61-9 [RN]
MFCD05974887 [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: 536.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.534
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.44
    ACD/KOC (pH 5.5): 956.53
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.44
    ACD/KOC (pH 7.4): 956.57
    Polar Surface Area: 91 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 309.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  2.145
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3139
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7963
   Biowin6 (MITI Non-Linear Model):   0.6956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1669
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 16.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  2.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5324 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.8
      Log Koc:  2.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.781  days   
  Kb Half-Life at pH 7:     357.808  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.281 (BCF = 190.9)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.596E+010  hours   (2.748E+009 days)
    Half-Life from Model Lake : 7.195E+011  hours   (2.998E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       1.14e-005       5.9          1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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