ChemSpider 2D Image | Propyl 3-(4-methyl-2-oxo-2H,8H-chromeno[8,7-e][1,3]oxazin-9(10H)-yl)benzoate | C22H21NO5

Propyl 3-(4-methyl-2-oxo-2H,8H-chromeno[8,7-e][1,3]oxazin-9(10H)-yl)benzoate

  • Molecular FormulaC22H21NO5
  • Average mass379.406 Da
  • Monoisotopic mass379.141968 Da
  • ChemSpider ID1269912

More details:

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

3-(4-Méthyl-2-oxo-2H,8H-chroméno[8,7-e][1,3]oxazin-9(10H)-yl)benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(4-methyl-2-oxo-2H,8H-pyrano[2,3-f][1,3]benzoxazin-9(10H)-yl)-, propyl ester [ACD/Index Name]
Propyl 3-(4-methyl-2-oxo-2H,8H-chromeno[8,7-e][1,3]oxazin-9(10H)-yl)benzoate [ACD/IUPAC Name]
Propyl-3-(4-methyl-2-oxo-2H,8H-chromeno[8,7-e][1,3]oxazin-9(10H)-yl)benzoat [German] [ACD/IUPAC Name]
307508-04-9 [RN]
propyl 3-(4-methyl-2-oxo-8H,10H-chromeno[8,7-e]1,3-oxazaperhydroin-9-yl)benzoate
propyl 3-(4-methyl-2-oxochromeno[8,7-e][1,3]oxazin-9(2H,8H,10H)-yl)benzoate

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

ChemDiv1_024329 [DBID]
ZINC01748345 [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: 594.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 313.0±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 806.09
    ACD/KOC (pH 5.5): 4187.80
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 806.10
    ACD/KOC (pH 7.4): 4187.88
    Polar Surface Area: 65 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 299.1±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-011  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  2.201
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.751E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3627
   Biowin2 (Non-Linear Model)     :   0.5319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3780
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1018
 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):  1.28E-006 Pa (9.61E-009 mm Hg)
  Log Koa (Koawin est  ): 10.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  0.00828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.5485 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.083 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.590000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     52.239 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513.4
      Log Koc:  2.710 

 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 = 2.249 (BCF = 177.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+005  hours   (9698 days)
    Half-Life from Model Lake : 2.539E+006  hours   (1.058E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0159          0.368        1000       
   Water     17.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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