Found 1 result

Search term: NOQIYRGMEFBZTI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ro48-6791 | C21H25FN6O2

Ro48-6791

  • Molecular FormulaC21H25FN6O2
  • Average mass412.461 Da
  • Monoisotopic mass412.202301 Da
  • ChemSpider ID8129095

More details:

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

Ro 48-6791
172407-17-9 [RN]
3-[5-[(Dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-8-fluoro-4,5-dihydro-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one
3-{5-[(Dipropylamino)methyl]-1,2,4-oxadiazol-3-yl}-8-fluor-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
3-{5-[(Dipropylamino)methyl]-1,2,4-oxadiazol-3-yl}-8-fluoro-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
3-{5-[(Dipropylamino)méthyl]-1,2,4-oxadiazol-3-yl}-8-fluoro-5-méthyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
5-{5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl}-12-fluoro-8-methyl-2,4,8-triazatricyclo[8.4.0.0²,?]tetradeca-1(14),3,5,10,12-pentaen-9-one
6H-Imidazo[1,5-a][1,4]benzodiazepin-6-one, 3-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-8-fluoro-4,5-dihydro-5-methyl- [ACD/Index Name]
Ro48-6791 [Wiki]
Ro-48-6791
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 617.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.2±34.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 111.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 3.39
    ACD/KOC (pH 5.5): 44.86
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.43
    ACD/KOC (pH 7.4): 362.51
    Polar Surface Area: 80 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 307.0±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.45E-011 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):  9.306
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.165E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -18.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2539
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5717  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3378
 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):  7.27E-009 Pa (5.45E-011 mm Hg)
  Log Koa (Koawin est  ): 20.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  413 
       Octanol/air (Koa) model:  3.31E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4488 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.876E+004
      Log Koc:  4.588 

 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 = 0.499 (BCF = 3.155)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+017  hours   (7.53E+015 days)
    Half-Life from Model Lake : 1.971E+018  hours   (8.214E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.23e-009       1.66         1000       
   Water     35.8            4.32e+003    1000       
   Soil      64.1            8.64e+003    1000       
   Sediment  0.097           3.89e+004    0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement