ChemSpider 2D Image | 5-Hydroxy-2,2,11-trimethyl-2,3,4,11-tetrahydro-6H-pyrano[3,2-b]acridin-6-one | C19H19NO3

5-Hydroxy-2,2,11-trimethyl-2,3,4,11-tetrahydro-6H-pyrano[3,2-b]acridin-6-one

  • Molecular FormulaC19H19NO3
  • Average mass309.359 Da
  • Monoisotopic mass309.136505 Da
  • ChemSpider ID142358

More details:

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

5-Hydroxy-2,2,11-trimethyl-2,3,4,11-tetrahydro-6H-pyrano[3,2-b]acridin-6-on [German] [ACD/IUPAC Name]
5-Hydroxy-2,2,11-trimethyl-2,3,4,11-tetrahydro-6H-pyrano[3,2-b]acridin-6-one [ACD/IUPAC Name]
5-Hydroxy-2,2,11-triméthyl-2,3,4,11-tétrahydro-6H-pyrano[3,2-b]acridin-6-one [French] [ACD/IUPAC Name]
6H-Pyrano(3,2-b)acridin-6-one, 2,3,4,11-tetrahydro-5-hydroxy-2,2,11-trimethyl-
6H-Pyrano[3,2-b]acridin-6-one, 2,3,4,11-tetrahydro-5-hydroxy-2,2,11-trimethyl- [ACD/Index Name]
3,4-Dihydroisonoracronycine
50868-43-4 [RN]
5454-56-8 [RN]
5-hydroxy-2,2,11-trimethyl-3,4,6,11-tetrahydro-2H-1-oxa-11-azatetracen-6-one
5-hydroxy-2,2,11-trimethyl-3,4-dihydro-1-oxa-11-azatetracen-6-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 269.4±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1562.91
ACD/KOC (pH 5.5): 6717.96
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1144.13
ACD/KOC (pH 7.4): 4917.92
Polar Surface Area: 50 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 248.3±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 8.72E-008 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):  0.2886
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5203
   Biowin2 (Non-Linear Model)     :   0.1141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9495  (months      )
   Biowin4 (Primary Survey Model) :   2.9860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1581
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6638
 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):  1.16E-005 Pa (8.72E-008 mm Hg)
  Log Koa (Koawin est  ): 11.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5265 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4179
      Log Koc:  3.621 

 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 = 1.583 (BCF = 38.3)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+006  hours   (1.38E+005 days)
    Half-Life from Model Lake : 3.612E+007  hours   (1.505E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0123          1.24         1000       
   Water     10.2            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  3.52            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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