ChemSpider 2D Image | 3-(9-Hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoic acid | C23H16N2O5

3-(9-Hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoic acid

  • Molecular FormulaC23H16N2O5
  • Average mass400.384 Da
  • Monoisotopic mass400.105927 Da
  • ChemSpider ID8153904

More details:

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

3-(9-Hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoic acid [ACD/IUPAC Name]
3-(9-Hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(9-hydroxy-1,3-dioxo-4-phényl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoïque [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]carbazole-6(1H)-propanoic acid, 2,3-dihydro-9-hydroxy-1,3-dioxo-4-phenyl- [ACD/Index Name]
3-{14-hydroxy-3,5-dioxo-7-phenyl-4,10-diazatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-10-yl}propanoic acid
3-{9-hydroxy-1,3-dioxo-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid
CHEMBL462170
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462170/

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

839 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.753
Molar Refractivity: 107.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 16.37
ACD/KOC (pH 5.5): 126.74
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 109 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 261.9±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  795.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-021  (Modified Grain method)
    Subcooled liquid VP: 1.21E-017 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):  0.2766
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.495E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -19.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8735
   Biowin2 (Non-Linear Model)     :   0.6624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0608
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5149
 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):  1.61E-015 Pa (1.21E-017 mm Hg)
  Log Koa (Koawin est  ): 24.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+009 
       Octanol/air (Koa) model:  2.81E+011 
   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 =  70.2918 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.435E+004
      Log Koc:  4.157 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.245E+018  hours   (1.769E+017 days)
    Half-Life from Model Lake : 4.631E+019  hours   (1.929E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00109         3.65         1000       
   Water     15.5            360          1000       
   Soil      82              720          1000       
   Sediment  2.51            3.24e+003    0          
     Persistence Time: 799 hr

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