ChemSpider 2D Image | Methyl [6-chloro-9-(2-furylmethyl)-4-methyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate | C20H18ClNO6

Methyl [6-chloro-9-(2-furylmethyl)-4-methyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate

  • Molecular FormulaC20H18ClNO6
  • Average mass403.813 Da
  • Monoisotopic mass403.082275 Da
  • ChemSpider ID6375615

More details:

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

[6-Chloro-9-(2-furylméthyl)-4-méthyl-2-oxo-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H,8H-Pyrano[2,3-f][1,3]benzoxazine-3-acetic acid, 6-chloro-9-(2-furanylmethyl)-9,10-dihydro-4-methyl-2-oxo-, methyl ester [ACD/Index Name]
Methyl [6-chloro-9-(2-furylmethyl)-4-methyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate [ACD/IUPAC Name]
Methyl-[6-chlor-9-(2-furylmethyl)-4-methyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-3-yl]acetat [German] [ACD/IUPAC Name]
903205-57-2 [RN]
methyl [6-chloro-9-(furan-2-ylmethyl)-4-methyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate
methyl 2-(6-chloro-9-(furan-2-ylmethyl)-4-methyl-2-oxo-2,8,9,10-tetrahydrochromeno[8,7-e][1,3]oxazin-3-yl)acetate
methyl 2-[6-chloro-9-(furan-2-ylmethyl)-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 557.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.8±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 253.59
    ACD/KOC (pH 5.5): 1819.78
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.62
    ACD/KOC (pH 7.4): 1855.93
    Polar Surface Area: 78 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 292.6±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-011  (Modified Grain method)
    Subcooled liquid VP: 8.08E-009 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):  22.55
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -10.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0677  (months      )
   Biowin4 (Primary Survey Model) :   3.3468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3063
   Biowin6 (MITI Non-Linear Model):   0.0457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7689
 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):  1.08E-006 Pa (8.08E-009 mm Hg)
  Log Koa (Koawin est  ): 14.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78 
       Octanol/air (Koa) model:  51.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.1736 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.685 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.426E+004
      Log Koc:  4.154 

 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 = 2.111 (BCF = 129)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.263E+009  hours   (9.427E+007 days)
    Half-Life from Model Lake : 2.468E+010  hours   (1.028E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000379        0.232        1000       
   Water     9.24            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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