ChemSpider 2D Image | 5-Butyl-3-(4-ethylphenyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl valerate | C29H32N4O2

5-Butyl-3-(4-ethylphenyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl valerate

  • Molecular FormulaC29H32N4O2
  • Average mass468.590 Da
  • Monoisotopic mass468.252533 Da
  • ChemSpider ID4276037

More details:

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

5-Butyl-3-(4-ethylphenyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl valerate [ACD/IUPAC Name]
5-Butyl-3-(4-ethylphenyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-butyl-3-(4-ethylphenyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl ester [ACD/Index Name]
Valérate de 5-butyl-3-(4-éthylphényl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yle [French] [ACD/IUPAC Name]
5-butyl-3-(4-ethylphenyl)-3H-benzo[4,5]imidazo[1,2-c]pyrrolo[3,2-e]pyrimidin-1-yl pentanoate
5-butyl-3-(4-ethylphenyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl pentanoate
5-butyl-3-(4-ethylphenyl)-6-hydrobenzimidazolo[1,2-e]pyrrolo[2,3-d]pyrimidinylpentanoate
849921-00-2 [RN]
Pentanoic acid 5-butyl-3-(4-ethyl-phenyl)-3H-3,4,5a,10-tetraaza-cyclopenta[a]fluoren-1-yl ester

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 139.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 8.28
    ACD/LogD (pH 5.5): 6.92
    ACD/BCF (pH 5.5): 106071.22
    ACD/KOC (pH 5.5): 137527.20
    ACD/LogD (pH 7.4): 6.92
    ACD/BCF (pH 7.4): 106507.10
    ACD/KOC (pH 7.4): 138092.34
    Polar Surface Area: 61 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 388.5±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.05E-012 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):  1.692e-005
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -14.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3675
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9515  (months      )
   Biowin4 (Primary Survey Model) :   3.0995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1273
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8387
 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):  1.4E-010 Pa (1.05E-012 mm Hg)
  Log Koa (Koawin est  ): 22.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+004 
       Octanol/air (Koa) model:  7.66E+009 
   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 =  54.5938 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.351 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    :  3.144E+006
      Log Koc:  6.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.772E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.846  days   
  Kb Half-Life at pH 7:     118.463  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.625 (BCF = 4214)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.181E+013  hours   (9.089E+011 days)
    Half-Life from Model Lake :  2.38E+014  hours   (9.916E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.000232        4.7          1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.22e+003 hr

    Click to predict properties on the Chemicalize site


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