ChemSpider 2D Image | 7,12-Dioxo-2-[(1R)-1-phenylethyl]-2,3,7,12-tetrahydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazin-2-ium | C26H20NO4

7,12-Dioxo-2-[(1R)-1-phenylethyl]-2,3,7,12-tetrahydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazin-2-ium

  • Molecular FormulaC26H20NO4
  • Average mass410.441 Da
  • Monoisotopic mass410.138672 Da
  • ChemSpider ID5496984

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazinium, 2,3,7,12-tetrahydro-7,12-dioxo-2-[(1R)-1-phenylethyl]- [ACD/Index Name]
7,12-Dioxo-2-[(1R)-1-phenylethyl]-2,3,7,12-tetrahydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazin-2-ium [ACD/IUPAC Name]
7,12-Dioxo-2-[(1R)-1-phenylethyl]-2,3,7,12-tetrahydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazin-2-ium [German] [ACD/IUPAC Name]
7,12-Dioxo-2-[(1R)-1-phényléthyl]-2,3,7,12-tétrahydro-1H-naphto[2',3':4,5]furo[2,3-f][1,3]benzoxazin-2-ium [French] [ACD/IUPAC Name]

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

ZINC04263747 [DBID]

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

Density:
Boiling Point: 584.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.2±26.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1586.61
ACD/KOC (pH 5.5): 6701.65
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1668.75
ACD/KOC (pH 7.4): 7048.61
Polar Surface Area: 61 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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-012  (Modified Grain method)
    Subcooled liquid VP: 3.8E-010 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):  0.03868
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -12.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.1316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9585  (months      )
   Biowin4 (Primary Survey Model) :   3.0066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1150
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8499
 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):  5.07E-008 Pa (3.8E-010 mm Hg)
  Log Koa (Koawin est  ): 18.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.2 
       Octanol/air (Koa) model:  2.99E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.2774 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.438E+005
      Log Koc:  5.158 

 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 = 2.732 (BCF = 539.5)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+011  hours   (6.933E+009 days)
    Half-Life from Model Lake : 1.815E+012  hours   (7.563E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       8.52e-005       1.12         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.3            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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