ChemSpider 2D Image | 3,3'-Bis(2-aminoethyl)-4',5'-dihydroxy-1H,1'H-7,7'-biindole-4,5-dione | C20H20N4O4

3,3'-Bis(2-aminoethyl)-4',5'-dihydroxy-1H,1'H-7,7'-biindole-4,5-dione

  • Molecular FormulaC20H20N4O4
  • Average mass380.397 Da
  • Monoisotopic mass380.148468 Da
  • ChemSpider ID4677941

More details:






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

[7,7'-Bi-1H-indole]-4,5-dione, 3,3'-bis(2-aminoethyl)-4',5'-dihydroxy- [ACD/Index Name]
3,3'-Bis(2-aminoethyl)-4',5'-dihydroxy-1H,1'H-7,7'-biindol-4,5-dion [German] [ACD/IUPAC Name]
3,3'-Bis(2-aminoethyl)-4',5'-dihydroxy-1H,1'H-7,7'-biindole-4,5-dione [ACD/IUPAC Name]
3,3'-Bis(2-aminoéthyl)-4',5'-dihydroxy-1H,1'H-7,7'-biindole-4,5-dione [French] [ACD/IUPAC Name]
118230-89-0 [RN]
3-(2-Aminoethyl)-7-[3-(2-aminoethyl)-4,5-dihydroxy-1H-indol-7-yl]-1H-indole-4,5-dione
4H-Indol-4-one, 3-(2-aminoethyl)-7-(3-(2-aminoethyl)-1,4-dihydro-5-hydroxy-4-oxo-7H-indol-7-ylidene)-1,7-dihydro-5-hydroxy-
4H-Indol-4-one,3-(2-aminoethyl)-7-[3-(2-aminoethyl)-1,4-dihydro-5-hydroxy-4-oxo-7H-indol-7-ylidene]-1,7-dihydro-5-hydroxy-
7,7/'-bis-(5-hydroxytryptamine-4-one)
7,7'-Bis-(5-hydroxytryptamine-4-one)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 780.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 425.6±32.9 °C
Index of Refraction: 1.791
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -4.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 99.5±3.0 dyne/cm
Molar Volume: 245.3±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-017  (Modified Grain method)
    Subcooled liquid VP: 3.26E-014 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):  4.339e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2154e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.929E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -30.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2151
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2063
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8007
 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):  4.35E-012 Pa (3.26E-014 mm Hg)
  Log Koa (Koawin est  ): 29.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+005 
       Octanol/air (Koa) model:  1.42E+017 
   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 = 496.3607 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.515 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.376E+005
      Log Koc:  5.139 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.921E+028  hours   (3.717E+027 days)
    Half-Life from Model Lake : 9.732E+029  hours   (4.055E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.7e-018        0.351        1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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