ChemSpider 2D Image | 3-(3,4-Dimethoxybenzyl)-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[3,4]chromeno[8,7-e][1,3]oxazin-3-ium | C23H24NO5

3-(3,4-Dimethoxybenzyl)-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[3,4]chromeno[8,7-e][1,3]oxazin-3-ium

  • Molecular FormulaC23H24NO5
  • Average mass394.440 Da
  • Monoisotopic mass394.164886 Da
  • ChemSpider ID1393335

  • Charge - Charge

More details:

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

2H-Cyclopenta[4,5]pyrano[2,3-f]-1,3-benzoxazinium, 3-[(3,4-dimethoxyphenyl)methyl]-3,4,6,7,8,9-hexahydro-6-oxo- [ACD/Index Name]
3-(3,4-Dimethoxybenzyl)-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[3,4]chromeno[8,7-e][1,3]oxazin-3-ium [ACD/IUPAC Name]
3-(3,4-Dimethoxybenzyl)-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[3,4]chromeno[8,7-e][1,3]oxazin-3-ium [German] [ACD/IUPAC Name]
3-(3,4-Diméthoxybenzyl)-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[3,4]chroméno[8,7-e][1,3]oxazin-3-ium [French] [ACD/IUPAC Name]

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

ZINC02112442 [DBID]

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

Density:
Boiling Point: 577.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 125.43
ACD/KOC (pH 5.5): 1061.20
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.68
ACD/KOC (pH 7.4): 1224.01
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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  292.9
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.501 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4456
   Biowin2 (Non-Linear Model)     :   0.5856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0902  (months      )
   Biowin4 (Primary Survey Model) :   3.3656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2733
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1680
 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):  5.67E-007 Pa (4.25E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 506.0486 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.547501 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.255 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5135
      Log Koc:  3.711 

 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 = 1.165 (BCF = 14.61)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.297E+010  hours   (9.573E+008 days)
    Half-Life from Model Lake : 2.506E+011  hours   (1.044E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       9.32e-005       0.24         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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