ChemSpider 2D Image | 9-(1,3-Benzodioxol-5-ylmethyl)-4-butyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-9-ium | C23H24NO5

9-(1,3-Benzodioxol-5-ylmethyl)-4-butyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-9-ium

  • Molecular FormulaC23H24NO5
  • Average mass394.440 Da
  • Monoisotopic mass394.164886 Da
  • ChemSpider ID1412770

  • Charge - Charge

More details:

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

2H,8H-Pyrano[2,3-f][1,3]benzoxazinium, 9-(1,3-benzodioxol-5-ylmethyl)-4-butyl-9,10-dihydro-2-oxo- [ACD/Index Name]
9-(1,3-Benzodioxol-5-ylmethyl)-4-butyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-9-ium [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-ylmethyl)-4-butyl-2-oxo-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-9-ium [German] [ACD/IUPAC Name]
9-(1,3-Benzodioxol-5-ylméthyl)-4-butyl-2-oxo-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-9-ium [French] [ACD/IUPAC Name]

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

ZINC02158372 [DBID]

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

Density:
Boiling Point: 561.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 535.03
ACD/KOC (pH 5.5): 3003.53
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 612.64
ACD/KOC (pH 7.4): 3439.17
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) =  3.70

 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):  23.78
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.981 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 :   8.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -8.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0748
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2217
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4291
 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  ): 12.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 469.8295 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.391 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    :  1281
      Log Koc:  3.108 

 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 = 2.148 (BCF = 140.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+007  hours   (5.88E+005 days)
    Half-Life from Model Lake : 1.539E+008  hours   (6.414E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0155          0.374        1000       
   Water     17.3            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  2.01            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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