ChemSpider 2D Image | 6-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4,7-dimethoxyfuro[2,3-b]quinoline | C18H19NO5

6-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4,7-dimethoxyfuro[2,3-b]quinoline

  • Molecular FormulaC18H19NO5
  • Average mass329.347 Da
  • Monoisotopic mass329.126312 Da
  • ChemSpider ID9579606

More details:

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

6-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4,7-dimethoxyfuro[2,3-b]chinolin [German] [ACD/IUPAC Name]
6-[(3,3-Diméthyl-2-oxiranyl)méthoxy]-4,7-diméthoxyfuro[2,3-b]quinoléine [French] [ACD/IUPAC Name]
6-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4,7-dimethoxyfuro[2,3-b]quinoline [ACD/IUPAC Name]
Furo[2,3-b]quinoline, 6-[(3,3-dimethyloxiranyl)methoxy]-4,7-dimethoxy- [ACD/Index Name]
651737-86-9 [RN]
Tecleanatalensine A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 236.4±27.3 °C
Index of Refraction: 1.601
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.32
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 26.10
ACD/KOC (pH 7.4): 305.48
Polar Surface Area: 66 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 264.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.64E-007 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):  2.474
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4552
   Biowin2 (Non-Linear Model)     :   0.4810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0762  (months      )
   Biowin4 (Primary Survey Model) :   3.4407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1441
 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):  0.000129 Pa (9.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  76.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.4294 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.599E+004
      Log Koc:  4.204 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.766E-002  L/mol-sec
  Ka Half-Life at pH 7:      12.440  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.475 (BCF = 29.87)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.005E+010  hours   (8.353E+008 days)
    Half-Life from Model Lake : 2.187E+011  hours   (9.113E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       5.95e-007       1.37         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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