ChemSpider 2D Image | eudistomin M | C15H11N3O

eudistomin M

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID128731

More details:

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

1-(1H-Pyrrol-2-yl)-9H-β-carbolin-6-ol [ACD/IUPAC Name]
1-(1H-Pyrrol-2-yl)-9H-β-carbolin-6-ol [German] [ACD/IUPAC Name]
1-(1H-Pyrrol-2-yl)-9H-β-carbolin-6-ol [French] [ACD/IUPAC Name]
9H-Pyrido(3,4-b)indol-6-ol, 1-(1H-pyrrol-2-yl)-
9H-Pyrido[3,4-b]indol-6-ol, 1-(1H-pyrrol-2-yl)- [ACD/Index Name]
eudistomin M
1-(1H-PYRROL-2-YL)-9H-PYRIDO[3,4-B]INDOL-6-OL
88704-39-6 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 619.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 328.5±30.1 °C
Index of Refraction: 1.833
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.18
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 23.36
ACD/KOC (pH 7.4): 237.96
Polar Surface Area: 65 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 82.9±3.0 dyne/cm
Molar Volume: 171.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-008 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):  66.16
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-018  atm-m3/mole
   Group Method:   8.10E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -16.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7447
   Biowin2 (Non-Linear Model)     :   0.5933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 18.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  9.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 344.0951 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.381 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.824E+005
      Log Koc:  5.582 

 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 = 1.128 (BCF = 13.43)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.141E+014  hours   (4.755E+012 days)
    Half-Life from Model Lake : 1.245E+015  hours   (5.187E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       3.61e-009       0.746        1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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