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Search term: 546888 (Found by CSID)
ChemSpider 2D Image | 6-Chloro-3-ethoxycarbonyl-2-methyl-4-phenylquinoline | C19H16ClNO2

6-Chloro-3-ethoxycarbonyl-2-methyl-4-phenylquinoline

  • Molecular FormulaC19H16ClNO2
  • Average mass325.789 Da
  • Monoisotopic mass325.086945 Da
  • ChemSpider ID546888

More details:

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

22609-01-4 [RN]
3-Quinolinecarboxylic acid, 6-chloro-2-methyl-4-phenyl-, ethyl ester [ACD/Index Name]
6-Chloro-2-méthyl-4-phényl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid ethyl ester
6-Chloro-3-ethoxycarbonyl-2-methyl-4-phenylquinoline
Ethyl 6-chloro-2-methyl-4-phenyl-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
Ethyl-6-chlor-2-methyl-4-phenyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2,3-dihydro-1H-indol-6-ol
6-chloro-2-methyl-4-phenyl-3-quinolinecarboxylic acid ethyl ester
More...

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

BAS 00927014 [DBID]
BIM-0000652.P001 [DBID]
CBMicro_000763 [DBID]
EU-0000975 [DBID]
MLS000560403 [DBID]
SMR000176345 [DBID]
ZINC00102001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 442.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.1±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5764.17
ACD/KOC (pH 5.5): 17086.56
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5804.57
ACD/KOC (pH 7.4): 17206.31
Polar Surface Area: 39 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 264.7±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-009  (Modified Grain method)
    Subcooled liquid VP: 4.3E-007 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):  0.2016
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-010  atm-m3/mole
   Group Method:   6.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -7.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7670
   Biowin2 (Non-Linear Model)     :   0.9439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2498
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3649
 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):  5.73E-005 Pa (4.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  4.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.654 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4668 E-12 cm3/molecule-sec
      Half-Life =     1.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+005
      Log Koc:  5.224 

 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 = 3.477 (BCF = 2999)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.606E+006  hours   (6.692E+004 days)
    Half-Life from Model Lake : 1.752E+007  hours   (7.3E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0115          34.4         1000       
   Water     5.92            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  32.4            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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