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

3-(3,4-Dimethylphenyl)-5-isobutyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 3-methylbutanoate

  • Molecular FormulaC29H32N4O2
  • Average mass468.590 Da
  • Monoisotopic mass468.252533 Da
  • ChemSpider ID1445668

More details:

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

3-(3,4-Dimethylphenyl)-5-isobutyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 3-methylbutanoate [ACD/IUPAC Name]
3-(3,4-Dimethylphenyl)-5-isobutyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de 3-(3,4-diméthylphényl)-5-isobutyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 3-(3,4-dimethylphenyl)-5-(2-methylpropyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl ester [ACD/Index Name]
3-(3,4-dimethylphenyl)-5-(2-methylpropyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 3-methylbutanoate
3-(3,4-dimethylphenyl)-5-(2-methylpropyl)-6-hydrobenzimidazolo[1,2-e]pyrrolo[2,3-d]pyrimidinyl 3-methylbutanoate
3-(3,4-dimethylphenyl)-5-isobutyl-3H-benzo[4,5]imidazo[1,2-c]pyrrolo[3,2-e]pyrimidin-1-yl 3-methylbutanoate
3-Methyl-butyric acid 3-(3,4-dimethyl-phenyl)-5-isobutyl-3H-3,4,5a,10-tetraaza-cyclopenta[a]fluoren-1-yl ester
885175-78-0 [RN]

    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: 1.638
    Molar Refractivity: 138.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.85
    ACD/LogD (pH 5.5): 6.81
    ACD/BCF (pH 5.5): 88454.93
    ACD/KOC (pH 5.5): 120898.61
    ACD/LogD (pH 7.4): 6.81
    ACD/BCF (pH 7.4): 88470.37
    ACD/KOC (pH 7.4): 120919.72
    Polar Surface Area: 61 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 385.9±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) =  7.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-015  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  2.023e-005
       log Kow used: 7.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.77  (KowWin est)
  Log Kaw used:  -14.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2053
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2799  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4928  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2955
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2448
 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):  3.28E-010 Pa (2.46E-012 mm Hg)
  Log Koa (Koawin est  ): 22.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+003 
       Octanol/air (Koa) model:  7.33E+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 =  60.4611 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 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    :  1.89E+006
      Log Koc:  6.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.821E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.054  days   
  Kb Half-Life at pH 7:       1.206  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.749 (BCF = 5611)
       log Kow used: 7.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+013  hours   (1.093E+012 days)
    Half-Life from Model Lake : 2.863E+014  hours   (1.193E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       3.29e-005       4.25         1000       
   Water     0.598           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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