ChemSpider 2D Image | chromopyrrolic acid | C22H15N3O4

chromopyrrolic acid

  • Molecular FormulaC22H15N3O4
  • Average mass385.372 Da
  • Monoisotopic mass385.106262 Da
  • ChemSpider ID9501565

More details:

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

1H-Pyrrole-2,5-dicarboxylic acid, 3,4-di-1H-indol-3-yl- [ACD/Index Name]
3,4-Di(1H-indol-3-yl)-1H-pyrrol-2,5-dicarbonsäure [German] [ACD/IUPAC Name]
3,4-Di(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid [ACD/IUPAC Name]
3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID
Acide 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylique [French] [ACD/IUPAC Name]
chromopyrrolic acid
150044-68-1 [RN]
1H-PYRROLE-2,5-DICARBOXYLICACID, 3,4-DI-1H-INDOL-3-YL-
3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
3,4-di(indol-3-yl)pyrrole-2,5-dicarboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 737.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 399.5±32.9 °C
Index of Refraction: 1.822
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 90.0±3.0 dyne/cm
Molar Volume: 248.3±3.0 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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-016  (Modified Grain method)
    Subcooled liquid VP: 4.19E-013 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):  0.06308
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -22.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9178
   Biowin2 (Non-Linear Model)     :   0.9154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4129
 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):  5.59E-011 Pa (4.19E-013 mm Hg)
  Log Koa (Koawin est  ): 26.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+004 
       Octanol/air (Koa) model:  2E+014 
   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 = 205.2182 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  2.225E+006
      Log Koc:  6.347 

 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: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+021  hours   (8.172E+019 days)
    Half-Life from Model Lake :  2.14E+022  hours   (8.915E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.97e-011       1.25         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.85            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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