Found 1 result

Search term: LZLDOGIBLAERQI-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | luotonin B | C18H11N3O2

luotonin B

  • Molecular FormulaC18H11N3O2
  • Average mass301.299 Da
  • Monoisotopic mass301.085114 Da
  • ChemSpider ID8193303

More details:



Featured data source



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

13-Hydroxychinolino[2',3':3,4]pyrrolo[2,1-b]chinazolin-11(13H)-on [German] [ACD/IUPAC Name]
13-Hydroxyquinoléino[2',3':3,4]pyrrolo[2,1-b]quinazolin-11(13H)-one [French] [ACD/IUPAC Name]
13-Hydroxyquinolino[2',3':3,4]pyrrolo[2,1-b]quinazolin-11(13H)-one [ACD/IUPAC Name]
luotonin B
Quino[2',3':3,4]pyrrolo[2,1-b]quinazolin-11(13H)-one, 13-hydroxy- [ACD/Index Name]
12-Hydroxy-12H-5,6,11a-triaza-dibenzo[b,h]fluoren-11-one
13-hydroxyquino[2',3':3,4]pyrrolo[2,1-b]quinazolin-11(13H)-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 568.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.9±32.9 °C
Index of Refraction: 1.818
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.56
ACD/KOC (pH 5.5): 236.64
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.54
ACD/KOC (pH 7.4): 236.42
Polar Surface Area: 66 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 68.8±7.0 dyne/cm
Molar Volume: 194.5±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-013  (Modified Grain method)
    Subcooled liquid VP: 4.95E-011 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):  4047
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -16.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9730
   Biowin2 (Non-Linear Model)     :   0.9268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1677
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4248
 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):  6.6E-009 Pa (4.95E-011 mm Hg)
  Log Koa (Koawin est  ): 16.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  455 
       Octanol/air (Koa) model:  9.86E+003 
   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 =  56.9404 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4273
      Log Koc:  3.631 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.599E+014  hours   (1.916E+013 days)
    Half-Life from Model Lake : 5.017E+015  hours   (2.09E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.85e-007       4.51         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form