ChemSpider 2D Image | Methyl 6-butyl-4-hydroxy-7-(2-phenoxyethoxy)quinoline-3-carboxylate | C23H25NO5

Methyl 6-butyl-4-hydroxy-7-(2-phenoxyethoxy)quinoline-3-carboxylate

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID167962

More details:

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

19828-70-7 [RN]
3-Quinolinecarboxylic acid, 6-butyl-1,4-dihydro-4-oxo-7-(2-phenoxyethoxy)-, methyl ester [ACD/Index Name]
6-Butyl-4-oxo-7-(2-phénoxyéthoxy)-1,4-dihydro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-butyl-4-hydroxy-7-(2-phenoxyethoxy)quinoline-3-carboxylate
Methyl 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1,4-dihydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-6-butyl-4-oxo-7-(2-phenoxyethoxy)-1,4-dihydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
22766-97-8 [RN]
28130-28-1 [RN]
3-Quinolinecarboxylic acid, 6-butyl-4-hydroxy-7-(2-phenoxyethoxy)-, methyl ester
6-BUTYL-4-HYDROXY-3-METHOXYCARBONYL-7-SS-PHENOXYETHOXYQUINOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WR 197236 [DBID]
WR-197236 [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: 560.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3623.20
ACD/KOC (pH 5.5): 12279.71
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3623.31
ACD/KOC (pH 7.4): 12280.09
Polar Surface Area: 74 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 332.4±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-011  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  0.3017
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12067 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0615
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4364
   Biowin6 (MITI Non-Linear Model):   0.1557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3238
 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):  1.24E-006 Pa (9.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  8.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.4983 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2483
      Log Koc:  3.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.098 (BCF = 125.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.181E+011  hours   (1.325E+010 days)
    Half-Life from Model Lake :  3.47E+012  hours   (1.446E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       3.37e-006       1.14         1000       
   Water     9.33            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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