ChemSpider 2D Image | Butyl 2-(4-methoxyphenyl)-6-methyl-4-quinolinecarboxylate | C22H23NO3

Butyl 2-(4-methoxyphenyl)-6-methyl-4-quinolinecarboxylate

  • Molecular FormulaC22H23NO3
  • Average mass349.423 Da
  • Monoisotopic mass349.167786 Da
  • ChemSpider ID1377595

More details:

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

2-(4-Méthoxyphényl)-6-méthyl-4-quinoléinecarboxylate de butyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-methoxyphenyl)-6-methyl-, butyl ester [ACD/Index Name]
Butyl 2-(4-methoxyphenyl)-6-methyl-4-quinolinecarboxylate [ACD/IUPAC Name]
Butyl-2-(4-methoxyphenyl)-6-methyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-(4-Methoxy-phenyl)-6-methyl-quinoline-4-carboxylic acid butyl ester
355421-15-7 [RN]
AC1LWVL3
AGN-PC-0K8QNQ
AKOS001656053
butyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41198177 [DBID]
EU-0077600 [DBID]
ZINC02079450 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 506.9±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: 260.4±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8595.30
    ACD/KOC (pH 5.5): 22779.49
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8608.40
    ACD/KOC (pH 7.4): 22814.18
    Polar Surface Area: 48 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 309.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 8.51E-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):  0.06387
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-011  atm-m3/mole
   Group Method:   9.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.566E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -8.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4678
   Biowin6 (MITI Non-Linear Model):   0.2319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3482
 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):  1.13E-005 Pa (8.51E-008 mm Hg)
  Log Koa (Koawin est  ): 14.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  79.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1440 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.401E+005
      Log Koc:  5.380 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.799 (BCF = 6300)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.124E+006  hours   (4.682E+004 days)
    Half-Life from Model Lake : 1.226E+007  hours   (5.108E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0407          9.46         1000       
   Water     4.09            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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