ChemSpider 2D Image | Ro48-8684 | C22H26FN5O2

Ro48-8684

  • Molecular FormulaC22H26FN5O2
  • Average mass411.473 Da
  • Monoisotopic mass411.207062 Da
  • ChemSpider ID8042008

More details:






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

Ro 48-8684
3-{5-[(Dipropylamino)methyl]-1,3-oxazol-2-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]-1,3-oxazol-2-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]-1,3-oxazol-2-yl}-8-fluoro-5-méthyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
6H-Imidazo[1,5-a][1,4]benzodiazepin-6-one, 3-[5-[(dipropylamino)methyl]-2-oxazolyl]-8-fluoro-4,5-dihydro-5-methyl- [ACD/Index Name]
Ro48-8684 [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.3±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.14
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 15.56
ACD/KOC (pH 7.4): 187.82
Polar Surface Area: 67 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 318.3±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  3.585
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.459 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 :   1.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.156E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -19.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2535
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5739  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3243
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4332
 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):  1.01E-008 Pa (7.56E-011 mm Hg)
  Log Koa (Koawin est  ): 21.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  3.42E+008 
   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 = 166.6028 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 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    :  3.576E+005
      Log Koc:  5.553 

 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 = 0.878 (BCF = 7.553)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.029E+017  hours   (2.512E+016 days)
    Half-Life from Model Lake : 6.577E+018  hours   (2.74E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.78e-010       1.54         1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr




                    

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