ChemSpider 2D Image | 5-Cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-2-hydroxypyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione | C20H17FN4O3

5-Cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-2-hydroxypyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione

  • Molecular FormulaC20H17FN4O3
  • Average mass380.372 Da
  • Monoisotopic mass380.128479 Da
  • ChemSpider ID113440

More details:

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

Ro 47-3359
5-Cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluor-2-hydroxypyrimido[1,6-a]benzimidazol-1,3(2H,5H)-dion [German] [ACD/IUPAC Name]
5-Cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-2-hydroxypyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione [ACD/IUPAC Name]
5-Cyclopropyl-7-(2,6-diméthyl-4-pyridinyl)-8-fluoro-2-hydroxypyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione [French] [ACD/IUPAC Name]
Pyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-2-hydroxy- [ACD/Index Name]
155144-64-2 [RN]
5-Cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-2-hydroxypyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione
5-Cyclopropyl-7-(2,6-dimethyl-4-pyridiyl)-8-fluoro-2-hydroxypyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione
5-CYCLOPROPYL-7-(2,6-DIMETHYL-PYRIDIN-4-YL)-8-FLUORO-2-HYDROXYPYRIMIDO[1,6-A]BENZO[D]IMIDAZOLE-1,3(2H,5H)-DIONE
Pyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-2-hydroxy-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 560.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 292.5±32.9 °C
Index of Refraction: 1.749
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 9.83
ACD/KOC (pH 5.5): 145.14
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.59
Polar Surface Area: 77 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 86.3±5.0 dyne/cm
Molar Volume: 240.7±5.0 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):  599.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-016  (Modified Grain method)
    Subcooled liquid VP: 1.57E-013 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):  11.15
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -14.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3160
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3506
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9533
 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):  2.09E-011 Pa (1.57E-013 mm Hg)
  Log Koa (Koawin est  ): 17.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+005 
       Octanol/air (Koa) model:  6.9E+004 
   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 = 150.2541 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.238000 E-17 cm3/molecule-sec
      Half-Life =     0.270 Days (at 7E11 mol/cm3)
      Half-Life =      6.490 Hrs
   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    :  2.387E+004
      Log Koc:  4.378 

 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 = 1.608 (BCF = 40.54)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+013  hours   (5.469E+011 days)
    Half-Life from Model Lake : 1.432E+014  hours   (5.966E+012 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       0.00165         1.35         1000       
   Water     7.14            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.201           3.89e+004    0          
     Persistence Time: 6.03e+003 hr

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