ChemSpider 2D Image | Dictamine | C12H9NO2

Dictamine

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID61397

More details:



Featured data source



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

484-29-7 [RN]
4-Methoxyfuro[2,3-b]chinolin [German] [ACD/IUPAC Name]
4-Méthoxyfuro[2,3-b]quinoléine [French] [ACD/IUPAC Name]
4-methoxyfuro[2,3-b]quinoline [ACD/IUPAC Name]
4-Methoxy-furo[2,3-b]quinoline
Dictamine
Dictamnine
Furo[2,3-b]quinoline, 4-methoxy- [ACD/Index Name]
HQZ3798D0A
[484-29-7]
More...

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

. [DBID]
AIDS093226 [DBID]
AIDS-093226 [DBID]
BRN 0176932 [DBID]
C10660 [DBID]
CCRIS 1583 [DBID]
DivK1c_006140 [DBID]
KBio1_001084 [DBID]
KBio2_001077 [DBID]
KBio2_003645 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Ether; Plant Toxin; Natural Compound Toxin, Toxin-Target Database T3D4080
    • Safety:

      P261; P262 Biosynth Q-100537
    • Chemical Class:

      alkaloid Microsource [00100541]
    • Drug Status:

      undetermined activity Microsource [00100541]
    • Compound Source:

      Dictamnus albus and other Rutaceae Microsource [00100541]
    • Bio Activity:

      Dictamnine (Dictamine) has the ability to exert cytotoxicity in human cervix, colon, and oral carcinoma cells; A natural plant product has been reported to have antimicrobial activity against bacteria and fungi.; IC50 value:; Target: ; Dictamnine has antimicrobial activities against the model fungus Saccharomyces cerevisiae, with a minimum inhibitory concentration (MIC) value of 64 microg/ml [1]. MedChem Express HY-N0849
      Dictamnine (Dictamine) has the ability to exert cytotoxicity in human cervix, colon, and oral carcinoma cells; A natural plant product has been reported to have antimicrobial activity against bacteria and fungi. MedChem Express
      Others MedChem Express HY-N0849
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 343.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 161.4±22.3 °C
Index of Refraction: 1.672
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 19.21
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 57.56
ACD/KOC (pH 7.4): 544.89
Polar Surface Area: 35 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 157.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    MP  (exp database):  133.5 deg C
    Subcooled liquid VP: 0.000268 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):  14.8
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.861E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -6.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7846
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.2382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3619
 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):  0.0357 Pa (0.000268 mm Hg)
  Log Koa (Koawin est  ): 9.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-005 
       Octanol/air (Koa) model:  0.000891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00302 
       Mackay model           :  0.00667 
       Octanol/air (Koa) model:  0.0666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0011 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8206
      Log Koc:  3.914 

 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 = 1.432 (BCF = 27.06)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+005  hours   (8673 days)
    Half-Life from Model Lake : 2.271E+006  hours   (9.462E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0266          3.83         1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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