ChemSpider 2D Image | 4-[5-(3-Methoxyphenyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]benzoic acid | C27H21N3O5

4-[5-(3-Methoxyphenyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]benzoic acid

  • Molecular FormulaC27H21N3O5
  • Average mass467.473 Da
  • Monoisotopic mass467.148132 Da
  • ChemSpider ID4025482

More details:

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

4-[5-(3-Methoxyphenyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[5-(3-Methoxyphenyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[5-(3-méthoxyphényl)-1,3-dioxo-5,6,11,11a-tétrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5,6,11,11a-tetrahydro-5-(3-methoxyphenyl)-1,3-dioxo-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]- [ACD/Index Name]
1218130-12-1 [RN]
4-(5-(3-methoxyphenyl)-1,3-dioxo-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)benzoic acid
4-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
4-[10-(3-Methoxy-phenyl)-1,3-dioxo-3a,4,9,10-tetrahydro-3H-2,9,10a-triaza-cyclopenta[b]fluoren-2-yl]-benzoic acid
956947-77-6 [RN]
AC1NJ0RZ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 716.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.9±3.0 kJ/mol
    Flash Point: 387.1±35.7 °C
    Index of Refraction: 1.773
    Molar Refractivity: 127.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 52.78
    ACD/KOC (pH 5.5): 284.93
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 1.21
    ACD/KOC (pH 7.4): 6.53
    Polar Surface Area: 103 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 87.8±5.0 dyne/cm
    Molar Volume: 305.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-018  (Modified Grain method)
    Subcooled liquid VP: 7.61E-015 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):  2.146
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010855 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.854E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -18.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.8345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1210  (months      )
   Biowin4 (Primary Survey Model) :   3.1896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0604
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0057
 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):  1.01E-012 Pa (7.61E-015 mm Hg)
  Log Koa (Koawin est  ): 21.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+006 
       Octanol/air (Koa) model:  8.65E+008 
   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 = 274.2573 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.080 Min
   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    :  3.129E+004
      Log Koc:  4.495 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+017  hours   (4.795E+015 days)
    Half-Life from Model Lake : 1.255E+018  hours   (5.231E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.75e-005       0.936        1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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