ChemSpider 2D Image | 1H,2H,3H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID | C13H11NO2

1H,2H,3H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID

  • Molecular FormulaC13H11NO2
  • Average mass213.232 Da
  • Monoisotopic mass213.078979 Da
  • ChemSpider ID196439

More details:

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

1H,2H,3H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID
1H-Cyclopenta[b]quinoline-9-carboxylic acid, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-cyclopenta(b)quinoline-9-carboxylic acid
2,3-Dihydro-1H-cyclopenta[b]chinolin-9-carbonsäure [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid [ACD/IUPAC Name]
5447-47-2 [RN]
Acide 2,3-dihydro-1H-cyclopenta[b]quinoléine-9-carboxylique [French] [ACD/IUPAC Name]
[5447-47-2] [RN]
{1H-Cyclopenta[b]quinoline-9-carboxylic} acid, 2,3-dihydro-
1,2,3-trihydrocyclopenta[2,1-b]quinoline-9-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00454417 [DBID]
AIDS124177 [DBID]
AIDS-124177 [DBID]
BAS 01213362 [DBID]
CBDivE_013363 [DBID]
NSC 15801 [DBID]
NSC15801 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 405.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 199.1±28.7 °C
Index of Refraction: 1.701
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.98
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 50 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 158.4±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-007  (Modified Grain method)
    Subcooled liquid VP: 1.88E-005 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):  75.56
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-012  atm-m3/mole
   Group Method:   3.79E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.543E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9322
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3959
   Biowin6 (MITI Non-Linear Model):   0.3280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3563
 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):  0.00251 Pa (1.88E-005 mm Hg)
  Log Koa (Koawin est  ): 12.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0414 
       Mackay model           :  0.0874 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0560 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.256E+008  hours   (9.399E+006 days)
    Half-Life from Model Lake : 2.461E+009  hours   (1.025E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       3.02e-005       18.3         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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