ChemSpider 2D Image | 9-Hydroxyellipticine | C17H14N2O

9-Hydroxyellipticine

  • Molecular FormulaC17H14N2O
  • Average mass262.306 Da
  • Monoisotopic mass262.110626 Da
  • ChemSpider ID82746

More details:






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

257-000-0 [EINECS]
5,11-Dimethyl-6H-pyrido[4,3-b]carbazol-9-ol [ACD/IUPAC Name]
5,11-Dimethyl-6H-pyrido[4,3-b]carbazol-9-ol [German] [ACD/IUPAC Name]
5,11-Diméthyl-6H-pyrido[4,3-b]carbazol-9-ol [French] [ACD/IUPAC Name]
51131-85-2 [RN]
6H-Pyrido[4,3-b]carbazol-9-ol, 5,11-dimethyl- [ACD/Index Name]
9-Hydroxyellipticin free base
9-Hydroxyellipticine
5,11-Dimethyl-6H-pyrido(4,3-b)carbazol-9-ol
5,11-dimethyl-6H-pyrido[3,4-h]carbazol-9-ol
More...

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

9G4A3ET6XG [DBID]
IGIG 929 [DBID]
NCI60_001766 [DBID]
NSC 210717 [DBID]
NSC 237070 [DBID]
NSC210717 [DBID]
NSC237070 [DBID]
NSC264136 [DBID]
UNII:9G4A3ET6XG [DBID]
UNII-9G4A3ET6XG [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 557.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 291.1±28.7 °C
Index of Refraction: 1.810
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 20.55
ACD/KOC (pH 5.5): 115.07
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 435.20
ACD/KOC (pH 7.4): 2436.94
Polar Surface Area: 49 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 194.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  2.31
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   5.60E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.691E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1905
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7268  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6697  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1282
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3993
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 17.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  4.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4120 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.785E+005
      Log Koc:  5.762 

 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 = 2.376 (BCF = 237.7)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.693E+011  hours   (7.055E+009 days)
    Half-Life from Model Lake : 1.847E+012  hours   (7.697E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       6.38e-007       1.28         1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.7             3.89e+004    0          
     Persistence Time: 8.11e+003 hr




                    

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