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ChemSpider 2D Image | Flindersine | C14H13NO2

Flindersine

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID61532

More details:



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

2,2-Dimethyl-2,6-dihydro-5H-pyrano[3,2-c]chinolin-5-on [German] [ACD/IUPAC Name]
2,2-Diméthyl-2,6-dihydro-5H-pyrano[3,2-c]quinoléin-5-one [French] [ACD/IUPAC Name]
2,2-Dimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one [ACD/IUPAC Name]
2,2'-Dimethyl-a-pyrano(5',6',3,4)-2(1H)-quinolone
2,6-Dihydro-2,2-dimethyl-5H-pyrano[3,2-c]quinolin-5-one
5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,2-dimethyl- [ACD/Index Name]
Flindersine
2,2-Dimethyl-2,6-dihydro-pyrano[3,2-c]quinolin-5-one
2,2-DIMETHYL-2H,5H,6H-PYRANO[3,2-C]QUINOLIN-5-ONE
2,2-dimethyl-2H-pyrano[3,2-c]quinolin-5(6H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2196/0092396 [DBID]
BAS 00513804 [DBID]
C10679 [DBID]
MLS000071803 [DBID]
NSC 94655 [DBID]
NSC94655 [DBID]
SMR000009047 [DBID]
ZINC00032506 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Compound Source:

      Alkaloid from Flindersia australis, Haplophyllum perforatum and several other spp. (Flindersiaceae, Rutaceae) Zerenex Molecular [ZBioX-0480]
    • Bio Activity:

      Antifungal Zerenex Molecular [ZBioX-0480]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 441.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.5±28.7 °C
Index of Refraction: 1.631
Molar Refractivity: 64.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.01
ACD/KOC (pH 5.5): 728.44
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.01
ACD/KOC (pH 7.4): 728.45
Polar Surface Area: 38 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 181.2±5.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-007  (Modified Grain method)
    Subcooled liquid VP: 7.18E-006 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):  422.4
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  647.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3182
   Biowin2 (Non-Linear Model)     :   0.0642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2778
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0112
 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):  0.000957 Pa (7.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3571 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 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 = 0.988 (BCF = 9.731)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+007  hours   (5.165E+005 days)
    Half-Life from Model Lake : 1.352E+008  hours   (5.635E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00071         0.419        1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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