ChemSpider 2D Image | Isofebrifugine | C16H19N3O3

Isofebrifugine

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID8027406

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-{[(3aS,7aS)-2-Hydroxyoctahydrofuro[3,2-b]pyridin-2-yl]methyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-{[(3aS,7aS)-2-Hydroxyoctahydrofuro[3,2-b]pyridin-2-yl]methyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-{[(3aS,7aS)-2-Hydroxyoctahydrofuro[3,2-b]pyridin-2-yl]méthyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-{[(3aS,7aS)-2-hydroxyoctahydrofuro[3,2-b]pyridin-2-yl]methyl}quinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-[[(3aS,7aS)-octahydro-2-hydroxyfuro[3,2-b]pyridin-2-yl]methyl]- [ACD/Index Name]
Isofebrifugine
24159-07-7 [RN]
3-((3aS,7aS)-2-Hydroxy-octahydro-furo[3,2-b]pyridin-2-ylmethyl)-3H-quinazolin-4-one
3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one
32434-44-9 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 519.8±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.2±32.3 °C
    Index of Refraction: 1.716
    Molar Refractivity: 79.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): -2.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 74 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 63.3±7.0 dyne/cm
    Molar Volume: 202.8±7.0 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 8.71E-010 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):  877.1
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.289E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -18.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4368
   Biowin2 (Non-Linear Model)     :   0.0677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2432
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8634
 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-007 Pa (8.71E-010 mm Hg)
  Log Koa (Koawin est  ): 19.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.8 
       Octanol/air (Koa) model:  1.64E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6269 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.6
      Log Koc:  1.803 

 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 = 0.326 (BCF = 2.12)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+017  hours   (5.408E+015 days)
    Half-Life from Model Lake : 1.416E+018  hours   (5.9E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.28e-010       1.76         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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