ChemSpider 2D Image | 9-[(3-Hydroxyphenyl)amino]-2,3-dihydro-1H-cyclopenta[b]quinoline-7-carboxylate | C19H15N2O3

9-[(3-Hydroxyphenyl)amino]-2,3-dihydro-1H-cyclopenta[b]quinoline-7-carboxylate

  • Molecular FormulaC19H15N2O3
  • Average mass319.335 Da
  • Monoisotopic mass319.108826 Da
  • ChemSpider ID5480532

  • Charge - Charge

More details:

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

1H-Cyclopenta[b]quinoline-7-carboxylic acid, 2,3-dihydro-9-[(3-hydroxyphenyl)amino]-, ion(1-) [ACD/Index Name]
9-[(3-Hydroxyphenyl)amino]-2,3-dihydro-1H-cyclopenta[b]chinolin-7-carboxylat [German] [ACD/IUPAC Name]
9-[(3-Hydroxyphényl)amino]-2,3-dihydro-1H-cyclopenta[b]quinoléine-7-carboxylate [French] [ACD/IUPAC Name]
9-[(3-Hydroxyphenyl)amino]-2,3-dihydro-1H-cyclopenta[b]quinoline-7-carboxylate [ACD/IUPAC Name]

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

ZINC04226662 [DBID]

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

Density:
Boiling Point: 527.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.7±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 15.19
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 9.08
Polar Surface Area: 85 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-012  (Modified Grain method)
    Subcooled liquid VP: 6.81E-010 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):  3.836
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -17.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7633
   Biowin2 (Non-Linear Model)     :   0.7384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0085
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1270
 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):  9.08E-008 Pa (6.81E-010 mm Hg)
  Log Koa (Koawin est  ): 21.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33 
       Octanol/air (Koa) model:  2.74E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.8882 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.559 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.865E+004
      Log Koc:  4.271 

 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: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+015  hours   (2.183E+014 days)
    Half-Life from Model Lake : 5.716E+016  hours   (2.382E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       2.8e-009        0.785        1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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