ChemSpider 2D Image | 3-(3-Chloro-4-methylphenyl)-5-isopropyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 2-methylpropanoate | C26H25ClN4O2

3-(3-Chloro-4-methylphenyl)-5-isopropyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 2-methylpropanoate

  • Molecular FormulaC26H25ClN4O2
  • Average mass460.955 Da
  • Monoisotopic mass460.166595 Da
  • ChemSpider ID1534668

More details:

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

2-Méthylpropanoate de 3-(3-chloro-4-méthylphényl)-5-isopropyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yle [French] [ACD/IUPAC Name]
3-(3-Chlor-4-methylphenyl)-5-isopropyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
3-(3-Chloro-4-methylphenyl)-5-isopropyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 2-methylpropanoate [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 3-(3-chloro-4-methylphenyl)-5-(1-methylethyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl ester [ACD/Index Name]
3-(3-chloro-4-methylphenyl)-5-(methylethyl)-6-hydrobenzimidazolo[1,2-e]pyrrolo[2,3-d]pyrimidinyl 2-methylpropanoate
3-(3-chloro-4-methylphenyl)-5-(propan-2-yl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 2-methylpropanoate
3-(3-chloro-4-methylphenyl)-5-isopropyl-3H-benzo[4,5]imidazo[1,2-c]pyrrolo[3,2-e]pyrimidin-1-yl isobutyrate
885202-24-4 [RN]
Isobutyric acid 3-(3-chloro-4-methyl-phenyl)-5-isopropyl-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: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 129.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.92
    ACD/LogD (pH 5.5): 6.32
    ACD/BCF (pH 5.5): 37369.55
    ACD/KOC (pH 5.5): 65250.78
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37371.36
    ACD/KOC (pH 7.4): 65253.93
    Polar Surface Area: 61 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 347.9±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  0.0001289
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.988E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -15.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0281
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1651  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4070  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2609
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0951
 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):  8.75E-010 Pa (6.56E-012 mm Hg)
  Log Koa (Koawin est  ): 22.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E+003 
       Octanol/air (Koa) model:  2.54E+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 =  47.4451 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.705 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    :  5.79E+005
      Log Koc:  5.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.724E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.982  days   
  Kb Half-Life at pH 7:     169.817  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.605 (BCF = 4.026e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.832E+013  hours   (2.847E+012 days)
    Half-Life from Model Lake : 7.453E+014  hours   (3.105E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       4.58e-006       5.41         1000       
   Water     0.679           4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  45.5            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

    Click to predict properties on the Chemicalize site


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