ChemSpider 2D Image | RO4938581 | C13H8BrF2N5

RO4938581

  • Molecular FormulaC13H8BrF2N5
  • Average mass352.137 Da
  • Monoisotopic mass350.993103 Da
  • ChemSpider ID9799246

More details:

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

15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.0²,?.0?,¹²]heptadeca-1(17),3,5,9,11,13,15-heptaene
3-Brom-10-(difluormethyl)-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepin [German] [ACD/IUPAC Name]
3-Bromo-10-(difluoromethyl)-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine [ACD/IUPAC Name]
3-Bromo-10-(difluorométhyl)-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazépine [French] [ACD/IUPAC Name]
883093-10-5 [RN]
9H-Imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine, 3-bromo-10-(difluoromethyl)- [ACD/Index Name]
RO4938581 [Wiki]
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
More...

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 559.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.4±32.9 °C
    Index of Refraction: 1.784
    Molar Refractivity: 76.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.54
    ACD/KOC (pH 5.5): 535.39
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.56
    ACD/KOC (pH 7.4): 535.58
    Polar Surface Area: 49 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 182.0±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  2.991
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.492E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4696
   Biowin2 (Non-Linear Model)     :   0.0249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1583
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3847
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0774 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+005
      Log Koc:  5.054 

 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 = 1.278 (BCF = 18.95)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+008  hours   (1.133E+007 days)
    Half-Life from Model Lake : 2.967E+009  hours   (1.236E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000236        8.26         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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