ChemSpider 2D Image | 3-Phenylbenzo[f]quinoline-1-carboxylic acid | C20H13NO2

3-Phenylbenzo[f]quinoline-1-carboxylic acid

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID236015

More details:






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

3-Phenylbenzo[f]chinolin-1-carbonsäure [German] [ACD/IUPAC Name]
3-Phenylbenzo[f]quinoline-1-carboxylic acid [ACD/IUPAC Name]
Acide 3-phénylbenzo[f]quinoléine-1-carboxylique [French] [ACD/IUPAC Name]
Benzo[f]quinoline-1-carboxylic acid, 3-phenyl- [ACD/Index Name]
3-Phenylbenzo [f] quinoline-1-carboxylic acid
3-Phenyl-benzo[f]quinoline-1-carboxylic acid
5278-84-2 [RN]
53126-75-3 [RN]

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

AIDS020753 [DBID]
AIDS-020753 [DBID]
BAS 00141118 [DBID]
NSC108739 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.3±26.8 °C
Index of Refraction: 1.733
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 17.14
ACD/KOC (pH 5.5): 49.05
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 13.77
Polar Surface Area: 50 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 228.7±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  0.05543
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027862 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 :   1.04E-013  atm-m3/mole
   Group Method:   7.22E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.077E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.0972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1747
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  5.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0940 E-12 cm3/molecule-sec
      Half-Life =     1.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.034E+004
      Log Koc:  4.847 

 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: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.403E+010  hours   (5.846E+008 days)
    Half-Life from Model Lake : 1.531E+011  hours   (6.377E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       4.85e-005       36.2         1000       
   Water     8.33            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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