ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-ylmethyl)-10-methyl-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one | C23H23NO5

3-(1,3-Benzodioxol-5-ylmethyl)-10-methyl-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one

  • Molecular FormulaC23H23NO5
  • Average mass393.432 Da
  • Monoisotopic mass393.157623 Da
  • ChemSpider ID1413332

More details:

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

2H,8H-Pyrano[3,2-g]-1,3-benzoxazin-8-one, 3-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-10-methyl-6-propyl- [ACD/Index Name]
3-(1,3-Benzodioxol-5-ylmethyl)-10-methyl-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-on [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylmethyl)-10-methyl-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylméthyl)-10-méthyl-6-propyl-3,4-dihydro-2H,8H-chroméno[6,7-e][1,3]oxazin-8-one [French] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-ylmethyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-10-methyl-6-propyl-2H,4H-chromeno[6 ,7-e]1,3-oxazin-8-one
3-Benzo[1,3]dioxol-5-ylmethyl-9-methyl-5-propyl-3,4-dihydro-2H-1,8-dioxa-3-aza-anthracen-7-one
853895-17-7 [RN]
AC1LXTNY
AGN-PC-0K9A6H
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 548.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.8±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 635.91
    ACD/KOC (pH 5.5): 3429.50
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 705.77
    ACD/KOC (pH 7.4): 3806.28
    Polar Surface Area: 57 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 303.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  21.29
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.085E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -8.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0210
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0648  (months      )
   Biowin4 (Primary Survey Model) :   3.2102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2056
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4137
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  0.493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 450.7052 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.087 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.289999 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.181 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1149
      Log Koc:  3.060 

 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 = 2.191 (BCF = 155.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+007  hours   (7.074E+005 days)
    Half-Life from Model Lake : 1.852E+008  hours   (7.717E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0103          0.384        1000       
   Water     13.5            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  2.19            1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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