ChemSpider 2D Image | 9H-Pyrrolizino[1,2-b]quinoline-9,10(4H)-dione | C14H8N2O2

9H-Pyrrolizino[1,2-b]quinoline-9,10(4H)-dione

  • Molecular FormulaC14H8N2O2
  • Average mass236.225 Da
  • Monoisotopic mass236.058578 Da
  • ChemSpider ID9656580

More details:

Featured data source
Natural Product Updates

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

9H-Pyrrilizino[1,2-b]quinoline-9,10(4H)-dione [ACD/Index Name]
9H-Pyrrolizino[1,2-b]chinolin-9,10(4H)-dion [German] [ACD/IUPAC Name]
9H-Pyrrolizino[1,2-b]quinoléine-9,10(4H)-dione [French] [ACD/IUPAC Name]
9H-Pyrrolizino[1,2-b]quinoline-9,10(4H)-dione [ACD/IUPAC Name]
10H-PYRROLIZINO[1,2-B]QUINOLINE-9,10(4H)-DIONE
4H,9H,10H-PYRROLIZINO[1,2-B]QUINOLINE-9,10-DIONE
4H-PYRROLIZINO[1,2-B]QUINOLINE-9,10-DIONE
856216-29-0 [RN]
quinolactacide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 363.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.8±27.9 °C
Index of Refraction: 1.796
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.98
ACD/KOC (pH 5.5): 1339.54
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.98
ACD/KOC (pH 7.4): 1339.54
Polar Surface Area: 51 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 67.2±7.0 dyne/cm
Molar Volume: 154.0±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.08E-006 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):  1817
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  825.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4082
   Biowin2 (Non-Linear Model)     :   0.0626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5016
 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):  0.000544 Pa (4.08E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3888 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.73
      Log Koc:  1.938 

 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 = -0.467 (BCF = 0.3412)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.242E+007  hours   (1.768E+006 days)
    Half-Life from Model Lake : 4.628E+008  hours   (1.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000315        1.51         1000       
   Water     35              900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement