ChemSpider 2D Image | ethyl 4-(3-acetylanilino)-6-chloro-3-quinolinecarboxylate | C20H17ClN2O3

ethyl 4-(3-acetylanilino)-6-chloro-3-quinolinecarboxylate

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID859560

More details:

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

3-Quinolinecarboxylic acid, 4-[(3-acetylphenyl)amino]-6-chloro-, ethyl ester [ACD/Index Name]
4-[(3-Acétylphényl)amino]-6-chloro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 4-(3-acetylanilino)-6-chloro-3-quinolinecarboxylate
Ethyl 4-[(3-acetylphenyl)amino]-6-chloro-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-[(3-acetylphenyl)amino]-6-chloroquinoline-3-carboxylate
Ethyl-4-[(3-acetylphenyl)amino]-6-chlor-3-chinolincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-((3-acetylphenyl)imino)-6-chloro-1,4-dihydroquinoline-3-carboxylate

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

EU-0047301 [DBID]
ZINC00645446 [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: 507.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6205.06
ACD/KOC (pH 5.5): 17390.48
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7058.77
ACD/KOC (pH 7.4): 19783.09
Polar Surface Area: 68 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 280.7±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.1064
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3368
   Biowin2 (Non-Linear Model)     :   0.0742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1603  (months      )
   Biowin4 (Primary Survey Model) :   3.2486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0408
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9606
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 18.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  1.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3053 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8534
      Log Koc:  3.931 

 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 = 2.653 (BCF = 450.1)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.254E+011  hours   (3.023E+010 days)
    Half-Life from Model Lake : 7.914E+012  hours   (3.297E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       1.66e-007       3.24         1000       
   Water     4.26            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement