ChemSpider 2D Image | Hyrtinadine A | C20H14N4O2

Hyrtinadine A

  • Molecular FormulaC20H14N4O2
  • Average mass342.351 Da
  • Monoisotopic mass342.111664 Da
  • ChemSpider ID17214309

More details:

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Natural Product Updates

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1H-Indol-5-ol, 3,3'-(2,5-pyrimidinediyl)bis- [ACD/Index Name]
3,3'-(2,5-Pyrimidindiyl)bis(1H-indol-5-ol) [German] [ACD/IUPAC Name]
3,3'-(2,5-Pyrimidinediyl)bis(1H-indol-5-ol) [ACD/IUPAC Name]
3,3'-(2,5-Pyrimidinediyl)bis(1H-indol-5-ol) [French] [ACD/IUPAC Name]
3,3'-pyrimidine-2,5-diylbis(1H-indol-5-ol)
3-[2-(5-Hydroxy-1H-indol-3-yl)-5-pyrimidinyl]-1H-indol-5-ol
925253-33-4 [RN]
Hyrtinadine A [Wiki]
1H-INDOL-5-OL, 3-[2-(5-HYDROXY-1H-INDOL-3-YL)-5-PYRIMIDINYL]-
3,3'-(Pyrimidine-2,5-diyl)di(1H-indol-5-ol)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 655.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 350.1±31.5 °C
Index of Refraction: 1.827
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.86
ACD/KOC (pH 5.5): 423.84
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.21
ACD/KOC (pH 7.4): 415.49
Polar Surface Area: 98 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 88.1±3.0 dyne/cm
Molar Volume: 228.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-016  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  11.51
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-024  atm-m3/mole
   Group Method:   8.88E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.080E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -21.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8162
   Biowin2 (Non-Linear Model)     :   0.4911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0957
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0432
 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):  4.31E-011 Pa (3.23E-013 mm Hg)
  Log Koa (Koawin est  ): 24.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+004 
       Octanol/air (Koa) model:  5.08E+011 
   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 = 200.5654 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  2.536E+006
      Log Koc:  6.404 

 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 = 1.326 (BCF = 21.19)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+020  hours   (8.956E+018 days)
    Half-Life from Model Lake : 2.345E+021  hours   (9.77E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.03e-010       1.28         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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