ChemSpider 2D Image | Ethyl 4-[(3-acetylphenyl)amino]benzo[h]quinoline-3-carboxylate | C24H20N2O3

Ethyl 4-[(3-acetylphenyl)amino]benzo[h]quinoline-3-carboxylate

  • Molecular FormulaC24H20N2O3
  • Average mass384.427 Da
  • Monoisotopic mass384.147400 Da
  • ChemSpider ID890992

More details:

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

4-[(3-Acétylphényl)amino]benzo[h]quinoléine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[h]quinoline-3-carboxylic acid, 4-[(3-acetylphenyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(3-acetylphenyl)amino]benzo[h]quinoline-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-[(3-acetylphenyl)amino]benzo[h]chinolin-3-carboxylat [German] [ACD/IUPAC Name]
307535-91-7 [RN]
AC1LK3GP
AGN-PC-0JZOAT
AKOS001642393
ethyl 4-((3-acetylphenyl)imino)-1,4-dihydrobenzo[h]quinoline-3-carboxylate
ethyl 4-(3-acetylanilino)benzo[h]quinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15033422 [DBID]
ChemDiv1_023300 [DBID]
ChemDivAM_001003 [DBID]
EU-0074532 [DBID]
ZINC00706915 [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: 559.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.4±30.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.73
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 11172.88
    ACD/KOC (pH 5.5): 26495.38
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12706.82
    ACD/KOC (pH 7.4): 30132.95
    Polar Surface Area: 68 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 302.9±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  0.00233
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -14.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5118
   Biowin2 (Non-Linear Model)     :   0.3250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0129
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8447
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 20.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  2.81E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5318 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.973E+004
      Log Koc:  4.776 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.063 (BCF = 1155)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.627E+012  hours   (2.345E+011 days)
    Half-Life from Model Lake : 6.139E+013  hours   (2.558E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       6.36e-007       2.83         1000       
   Water     3.33            900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  47.7            8.1e+003     0          
     Persistence Time: 3.36e+003 hr

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