ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-6,8-dimethyl-4-quinolinecarboxylate | C20H18NO4

2-(3,4-Dimethoxyphenyl)-6,8-dimethyl-4-quinolinecarboxylate

  • Molecular FormulaC20H18NO4
  • Average mass336.362 Da
  • Monoisotopic mass336.124146 Da
  • ChemSpider ID1034174

  • Charge - Charge

More details:

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

2-(3,4-Dimethoxyphenyl)-6,8-dimethyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-6,8-diméthyl-4-quinoléinecarboxylate [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-6,8-dimethyl-4-quinolinecarboxylate [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(3,4-dimethoxyphenyl)-6,8-dimethyl-, ion(1-) [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-6,8-dimethylquinoline-4-carboxylate

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

EU-0083135 [DBID]
ZINC01009120 [DBID]

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

Density:
Boiling Point: 518.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 4.19
ACD/KOC (pH 5.5): 19.02
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 4.68
Polar Surface Area: 71 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  1.003
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034923 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-015  atm-m3/mole
   Group Method:   7.92E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.514E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -12.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1369
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6089
   Biowin6 (MITI Non-Linear Model):   0.3209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0176
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 17.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  4.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9099 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8594
      Log Koc:  3.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.358E+009  hours   (5.658E+007 days)
    Half-Life from Model Lake : 1.481E+010  hours   (6.172E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000576        5.36         1000       
   Water     9.94            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.98            8.1e+003     0          
     Persistence Time: 2e+003 hr

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