ChemSpider 2D Image | 1H-Indole-4,7-dione, 5-((2-hydroxyethyl)amino)-3-(hydroxymethyl)-2-((1E)-3-hydroxy-1-propenyl)-1-methyl- | C15H18N2O5

1H-Indole-4,7-dione, 5-((2-hydroxyethyl)amino)-3-(hydroxymethyl)-2-((1E)-3-hydroxy-1-propenyl)-1-methyl-

  • Molecular FormulaC15H18N2O5
  • Average mass306.314 Da
  • Monoisotopic mass306.121582 Da
  • ChemSpider ID4943083

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-4,7-dione, 5-((2-hydroxyethyl)amino)-3-(hydroxymethyl)-2-((1E)-3-hydroxy-1-propenyl)-1-methyl-
1H-Indole-4,7-dione, 5-((2-hydroxyethyl)amino)-3-(hydroxymethyl)-2-(3-hydroxy-1-propenyl)-1-methyl-, (E)-
1H-Indole-4,7-dione, 5-[(2-hydroxyethyl)amino]-3-(hydroxymethyl)-2-[(1E)-3-hydroxy-1-propen-1-yl]-1-methyl- [ACD/Index Name]
5-[(2-Hydroxyethyl)amino]-3-(hydroxymethyl)-2-[(1E)-3-hydroxy-1-propen-1-yl]-1-methyl-1H-indol-4,7-dion [German] [ACD/IUPAC Name]
5-[(2-Hydroxyethyl)amino]-3-(hydroxymethyl)-2-[(1E)-3-hydroxy-1-propen-1-yl]-1-methyl-1H-indole-4,7-dione [ACD/IUPAC Name]
5-[(2-Hydroxyéthyl)amino]-3-(hydroxyméthyl)-2-[(1E)-3-hydroxy-1-propén-1-yl]-1-méthyl-1H-indole-4,7-dione [French] [ACD/IUPAC Name]
131610-90-7 [RN]
3-Hydroxymethyl-5-β-hydroxyethylamino-2-(1H-indole-4,7-dione)prop-β-en-α-ol
EO 5A
EO 5A (metalobite)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.0±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.28
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.08
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.08
Polar Surface Area: 112 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 218.1±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-012 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):  4.812e+005
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.795E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -17.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2454
   Biowin2 (Non-Linear Model)     :   0.9017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6645
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3984
 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):  2.11E-010 Pa (1.58E-012 mm Hg)
  Log Koa (Koawin est  ): 17.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+004 
       Octanol/air (Koa) model:  2.91E+004 
   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 = 195.9980 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 203.5980 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.655 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.929 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.989 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  10
      Log Koc:  1.000 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+016  hours   (1.112E+015 days)
    Half-Life from Model Lake : 2.911E+017  hours   (1.213E+016 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       7.62e-007       0.982        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement