ChemSpider 2D Image | Flindersiamin | C14H11NO5

Flindersiamin

  • Molecular FormulaC14H11NO5
  • Average mass273.241 Da
  • Monoisotopic mass273.063721 Da
  • ChemSpider ID61524

More details:

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

1,3-Dioxolo[4,5-g]furo[2,3-b]quinoline, 4,9-dimethoxy- [ACD/Index Name]
4,9-Dimethoxy[1,3]dioxolo[4,5-g]furo[2,3-b]chinolin [German] [ACD/IUPAC Name]
4,9-Diméthoxy[1,3]dioxolo[4,5-g]furo[2,3-b]quinoléine [French] [ACD/IUPAC Name]
4,9-Dimethoxy[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline [ACD/IUPAC Name]
522-06-5 [RN]
Flindersiamin
flindersiamine
1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 4,9-dimethoxy-
1,3-Dioxolo[4,5-g]furo[2, 3-b]quinoline, 4,9-dimethoxy-
4,9-dimethoxy-[1,3]dioxolo[4,5-g]furo[2,3-b]quinoline
More...

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

BRN 0289158 [DBID]
C10678 [DBID]
CCRIS 3581 [DBID]
NSC 284684 [DBID]
NSC284684 [DBID]
  • Miscellaneous

    • Compound Source:

      Esenbeckia leiocarpa Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL, ACD/Dictionary and DOI: 10.3390/molecules15129205]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL, ACD/Dictionary and DOI: 10.3390/molecules15129205]
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 433.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 216.0±27.3 °C
Index of Refraction: 1.668
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 22.77
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 27.10
ACD/KOC (pH 7.4): 347.48
Polar Surface Area: 63 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 192.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-007  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  4.431
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1451
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7254
   Biowin6 (MITI Non-Linear Model):   0.6374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9827
 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):  0.000736 Pa (5.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8470 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.665E+004
      Log Koc:  4.564 

 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 = 1.542 (BCF = 34.85)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.545E+009  hours   (1.477E+008 days)
    Half-Life from Model Lake : 3.867E+010  hours   (1.611E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.51e-006       1.26         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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