ChemSpider 2D Image | 4-Hydroxy-6-(1H-indol-3-yl)-5-(3-methyl-2-buten-1-yl)-3-[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]-1,2-benzoquinone | C32H30N2O3

4-Hydroxy-6-(1H-indol-3-yl)-5-(3-methyl-2-buten-1-yl)-3-[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]-1,2-benzoquinone

  • Molecular FormulaC32H30N2O3
  • Average mass490.592 Da
  • Monoisotopic mass490.225647 Da
  • ChemSpider ID9492791

More details:

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

3,5-Cyclohexadiene-1,2-dione, 3-[2-(1,1-dimethyl-2-propen-1-yl)-1H-indol-3-yl]-4-hydroxy-6-(1H-indol-3-yl)-5-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
4-Hydroxy-6-(1H-indol-3-yl)-5-(3-methyl-2-buten-1-yl)-3-[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]-1,2-benzochinon [German] [ACD/IUPAC Name]
4-Hydroxy-6-(1H-indol-3-yl)-5-(3-methyl-2-buten-1-yl)-3-[2-(2-methyl-3-buten-2-yl)-1H-indol-3-yl]-1,2-benzoquinone [ACD/IUPAC Name]
4-Hydroxy-6-(1H-indol-3-yl)-5-(3-méthyl-2-butén-1-yl)-3-[2-(2-méthyl-3-butén-2-yl)-1H-indol-3-yl]-1,2-benzoquinone [French] [ACD/IUPAC Name]
Terrequinone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 719.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 388.7±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 148.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 3506.68
ACD/KOC (pH 5.5): 6073.60
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 60.49
ACD/KOC (pH 7.4): 104.77
Polar Surface Area: 86 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 387.0±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-020  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  8.577e-006
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7537e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -18.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4888
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0628  (months      )
   Biowin4 (Primary Survey Model) :   3.1159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3689
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8106
 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):  4.17E-015 Pa (3.13E-017 mm Hg)
  Log Koa (Koawin est  ): 26.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+008 
       Octanol/air (Koa) model:  1.21E+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 = 357.7556 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.526 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   801.335022 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      2.059 Min
   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    :  1.23E+006
      Log Koc:  6.090 

 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 = 3.376 (BCF = 2378)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.328E+017  hours   (9.701E+015 days)
    Half-Life from Model Lake :  2.54E+018  hours   (1.058E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000241        0.0328       1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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