Found 13469 results

Search term: DATA_SOURCE in ('GlaxoSmithKline Malaria Set')
ChemSpider 2D Image | tcmdc-125859 | C15H8N2O2

tcmdc-125859

  • Molecular FormulaC15H8N2O2
  • Average mass248.236 Da
  • Monoisotopic mass248.058578 Da
  • ChemSpider ID66232

More details:

Featured data source
Natural Product Updates

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

13220-57-0 [RN]
6H,12H-INDOLO[2,1-B]QUINAZOLINE-6,12-DIONE
Couroupitine A
indolo(2,1-b)quinazolin-6,12-dione
Indolo(2,1-b)quinazoline-6,12-dione
Indolo[2,1-b]chinazolin-6,12-dion [German] [ACD/IUPAC Name]
Indolo[2,1-b]quinazoline-6,12-dione [ACD/Index Name] [ACD/IUPAC Name]
Indolo[2,1-b]quinazoline-6,12-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD00012073 [MDL number]
tcmdc-125859
More...

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

NSC 349447 [DBID]
AIDS017287 [DBID]
AIDS-017287 [DBID]
C10742 [DBID]
NCI60_003113 [DBID]
NSC349447 [DBID]
ZINC00033299 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 469.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±24.0 °C
Index of Refraction: 1.763
Molar Refractivity: 70.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.05
ACD/KOC (pH 5.5): 505.73
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.05
ACD/KOC (pH 7.4): 505.73
Polar Surface Area: 50 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 170.1±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-008  (Modified Grain method)
    Subcooled liquid VP: 9.26E-007 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):  2432
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -9.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8463
   Biowin2 (Non-Linear Model)     :   0.8484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2837
   Biowin6 (MITI Non-Linear Model):   0.1234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8871
 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):  0.000123 Pa (9.26E-007 mm Hg)
  Log Koa (Koawin est  ): 10.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.00391 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4377 E-12 cm3/molecule-sec
      Half-Life =     0.860 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160
      Log Koc:  2.204 

 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 = 0.200 (BCF = 1.583)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.064E+007  hours   (1.693E+006 days)
    Half-Life from Model Lake : 4.433E+008  hours   (1.847E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00062         20.6         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement