ChemSpider 2D Image | 8-Methyl-11-(4-methylbenzyl)-6-oxo-1,2,3,4,5,6,11,12-octahydro-10H-cyclohepta[3,4]chromeno[6,7-e][1,3]oxazin-11-ium | C25H28NO3

8-Methyl-11-(4-methylbenzyl)-6-oxo-1,2,3,4,5,6,11,12-octahydro-10H-cyclohepta[3,4]chromeno[6,7-e][1,3]oxazin-11-ium

  • Molecular FormulaC25H28NO3
  • Average mass390.494 Da
  • Monoisotopic mass390.206360 Da
  • ChemSpider ID1411890

  • Charge - Charge

More details:

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

10H-Cyclohepta[4,5]pyrano[3,2-g][1,3]benzoxazinium, 1,2,3,4,5,6,11,12-octahydro-8-methyl-11-[(4-methylphenyl)methyl]-6-oxo- [ACD/Index Name]
8-Methyl-11-(4-methylbenzyl)-6-oxo-1,2,3,4,5,6,11,12-octahydro-10H-cyclohepta[3,4]chromeno[6,7-e][1,3]oxazin-11-ium [ACD/IUPAC Name]
8-Methyl-11-(4-methylbenzyl)-6-oxo-1,2,3,4,5,6,11,12-octahydro-10H-cyclohepta[3,4]chromeno[6,7-e][1,3]oxazin-11-ium [German] [ACD/IUPAC Name]
8-Méthyl-11-(4-méthylbenzyl)-6-oxo-1,2,3,4,5,6,11,12-octahydro-10H-cyclohepta[3,4]chroméno[6,7-e][1,3]oxazin-11-ium [French] [ACD/IUPAC Name]

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

ZINC02155959 [DBID]

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

Density:
Boiling Point: 557.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 4988.10
ACD/KOC (pH 5.5): 14449.85
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6273.72
ACD/KOC (pH 7.4): 18174.14
Polar Surface Area: 40 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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-011  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  2.388
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -7.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7171
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1355
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7299
 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):  9.13E-007 Pa (6.85E-009 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.0936 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  5.224E+005
      Log Koc:  5.718 

 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 = 3.064 (BCF = 1159)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+006  hours   (1.053E+005 days)
    Half-Life from Model Lake : 2.756E+007  hours   (1.148E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0206          1.02         1000       
   Water     9.36            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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