ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-ylmethyl)-7-ethyl-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-3-ium | C23H24NO5

3-(1,3-Benzodioxol-5-ylmethyl)-7-ethyl-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-3-ium

  • Molecular FormulaC23H24NO5
  • Average mass394.440 Da
  • Monoisotopic mass394.164886 Da
  • ChemSpider ID5607394

  • Charge - Charge

More details:

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

2H,8H-Pyrano[3,2-g]-1,3-benzoxazinium, 3-(1,3-benzodioxol-5-ylmethyl)-7-ethyl-3,4-dihydro-6,10-dimethyl-8-oxo- [ACD/Index Name]
3-(1,3-Benzodioxol-5-ylmethyl)-7-ethyl-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-3-ium [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylmethyl)-7-ethyl-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-3-ium [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylméthyl)-7-éthyl-6,10-diméthyl-8-oxo-3,4-dihydro-2H,8H-chroméno[6,7-e][1,3]oxazin-3-ium [French] [ACD/IUPAC Name]

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

ZINC04540579 [DBID]

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

Density:
Boiling Point: 545.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.7±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 680.43
ACD/KOC (pH 5.5): 3598.64
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 755.96
ACD/KOC (pH 7.4): 3998.11
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-011  (Modified Grain method)
    Subcooled liquid VP: 6.96E-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):  128.6
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.906 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 :   9.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0341
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.2772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3313
 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):  9.28E-007 Pa (6.96E-009 mm Hg)
  Log Koa (Koawin est  ): 11.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23 
       Octanol/air (Koa) model:  0.0407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 444.2321 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.336 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.033749 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.615 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  881.1
      Log Koc:  2.945 

 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 = 1.481 (BCF = 30.28)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+007  hours   (4.865E+005 days)
    Half-Life from Model Lake : 1.274E+008  hours   (5.307E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0119          0.426        1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.28            1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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