ChemSpider 2D Image | 10-(4-Fluorobenzyl)-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole | C17H16FN3

10-(4-Fluorobenzyl)-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole

  • Molecular FormulaC17H16FN3
  • Average mass281.327 Da
  • Monoisotopic mass281.132813 Da
  • ChemSpider ID771363

More details:

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

10-(4-Fluorbenzyl)-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
10-(4-Fluorobenzyl)-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole [ACD/IUPAC Name]
10-(4-Fluorobenzyl)-2,3,4,10-tétrahydropyrimido[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole, 10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydro- [ACD/Index Name]
10-(4-Fluoro-benzyl)-2,3,4,10-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidine
10-(4-fluorobenzyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole;hydrochloride
10-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole
441744-01-0 [RN]

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

EU-0009673 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 433.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.9±29.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 81.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 1.80
    ACD/KOC (pH 5.5): 15.13
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 22.64
    ACD/KOC (pH 7.4): 189.92
    Polar Surface Area: 19 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 221.4±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.98E-005 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):  5.068
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.194E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -7.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1964
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1705  (months      )
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0382
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2947
 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):  0.00264 Pa (1.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.0451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0394 
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9321 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.925E+004
      Log Koc:  4.840 

 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 = 2.449 (BCF = 281)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.988E+005  hours   (2.495E+004 days)
    Half-Life from Model Lake : 6.533E+006  hours   (2.722E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00639         1.16         1000       
   Water     9.33            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  3.48            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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