ChemSpider 2D Image | 2-{4-[Bis(carboxymethyl)amino]-3-(carboxymethoxy)phenyl}-1H-indole-6-carboxylic acid | C21H18N2O9

2-{4-[Bis(carboxymethyl)amino]-3-(carboxymethoxy)phenyl}-1H-indole-6-carboxylic acid

  • Molecular FormulaC21H18N2O9
  • Average mass442.376 Da
  • Monoisotopic mass442.101227 Da
  • ChemSpider ID116509

More details:

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

1H-Indole-6-carboxylic acid, 2-[4-[bis(carboxymethyl)amino]-3-(carboxymethoxy)phenyl]- [ACD/Index Name]
2-{4-[Bis(carboxymethyl)amino]-3-(carboxymethoxy)phenyl}-1H-indol-6-carbonsäure [German] [ACD/IUPAC Name]
2-{4-[Bis(carboxymethyl)amino]-3-(carboxymethoxy)phenyl}-1H-indole-6-carboxylic acid [ACD/IUPAC Name]
Acide 2-{4-[bis(carboxyméthyl)amino]-3-(carboxyméthoxy)phényl}-1H-indole-6-carboxylique [French] [ACD/IUPAC Name]
135446-92-3 [RN]
1H-Indole-6-carboxylic acid, 2-(4-(bis(carboxymethyl)amino)-3-(carboxymethoxy)phenyl)-
2-(4-(Bis(carboxymethyl)amino)-3-(carboxymethoxy)phenyl)-1H-indole-6-carboxylic acid
2-(4-(biscarboxymethyl)amino-3-(carboxymethoxy)phenyl)-1H-indole-6-carboxylic acid
Mag-indo-1

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

Density: 1.6±0.1 g/cm3
Boiling Point: 840.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 462.3±34.3 °C
Index of Refraction: 1.729
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 91.0±3.0 dyne/cm
Molar Volume: 275.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-018  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  443.5
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.125 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 :   1.49E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.349E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -25.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8585
   Biowin2 (Non-Linear Model)     :   0.7510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0903  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6327
   Biowin6 (MITI Non-Linear Model):   0.1438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1751
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.15E-013 Pa (5.36E-015 mm Hg)
  Log Koa (Koawin est  ): 26.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+006 
       Octanol/air (Koa) model:  5.56E+013 
   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 = 164.4741 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 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    :  1.781E+005
      Log Koc:  5.251 

 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: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.265E+023  hours   (3.444E+022 days)
    Half-Life from Model Lake : 9.016E+024  hours   (3.757E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.52e-011       1.56         1000       
   Water     33.3            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 619 hr

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