ChemSpider 2D Image | 8-Bromo-3-[(2-fluorobenzylidene)amino]-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C18H12BrFN4O

8-Bromo-3-[(2-fluorobenzylidene)amino]-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC18H12BrFN4O
  • Average mass399.216 Da
  • Monoisotopic mass398.017853 Da
  • ChemSpider ID1448077

More details:

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

4H-Pyrimido[5,4-b]indol-4-one, 8-bromo-3-[[(2-fluorophenyl)methylene]amino]-3,5-dihydro-2-methyl- [ACD/Index Name]
8-Brom-3-[(2-fluorbenzyliden)amino]-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
8-Bromo-3-[(2-fluorobenzylidene)amino]-2-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
8-Bromo-3-[(2-fluorobenzylidène)amino]-2-méthyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 590.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.1±32.9 °C
Index of Refraction: 1.717
Molar Refractivity: 96.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.84
ACD/KOC (pH 5.5): 1867.43
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.84
ACD/KOC (pH 7.4): 1867.43
Polar Surface Area: 61 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 245.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-011  (Modified Grain method)
    Subcooled liquid VP: 8.4E-009 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):  8.519
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.039E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1448
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9634  (months      )
   Biowin4 (Primary Survey Model) :   3.3639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2860
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7237
 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):  1.12E-006 Pa (8.4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9877 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.923400 E-17 cm3/molecule-sec
      Half-Life =     1.241 Days (at 7E11 mol/cm3)
      Half-Life =     29.786 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.56E+005
      Log Koc:  5.408 

 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 = 1.609 (BCF = 40.61)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.499E+009  hours   (1.875E+008 days)
    Half-Life from Model Lake : 4.908E+010  hours   (2.045E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000205        2.69         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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