ChemSpider 2D Image | Decoquinate | C24H35NO5

Decoquinate

  • Molecular FormulaC24H35NO5
  • Average mass417.538 Da
  • Monoisotopic mass417.251526 Da
  • ChemSpider ID27081

More details:

Featured data source
The Merck Index Online

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

18507-89-6 [RN]
242-389-1 [EINECS]
3-Quinolinecarboxylic acid, 6-(decyloxy)-7-ethoxy-4-hydroxy-, ethyl ester [ACD/Index Name]
534I52PVWH
6-(Décyloxy)-7-éthoxy-4-hydroxy-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Decoquinate [INN] [USAN] [USP] [Wiki]
Decoquinato [Spanish] [INN]
Decoquinatum [Latin] [INN]
Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxy-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate
More...

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

2592 [DBID]
AIDS106129 [DBID]
AIDS-106129 [DBID]
D03667 [DBID]
HC 1528 [DBID]
MandB 15497 [DBID]
NSC 339057 [DBID]
NSC339057 [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: 517.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 267.0±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 3422.25
ACD/KOC (pH 5.5): 2373.20
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 3401.67
ACD/KOC (pH 7.4): 2358.93
Polar Surface Area: 78 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 382.7±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.02025
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060409 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 :   3.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -10.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7316
   Biowin6 (MITI Non-Linear Model):   0.5552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1593
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  1.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.0453 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4481
      Log Koc:  3.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.032 (BCF = 107.6)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.625E+009  hours   (1.511E+008 days)
    Half-Life from Model Lake : 3.955E+010  hours   (1.648E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.000158        1.08         1000       
   Water     3.48            900          1000       
   Soil      49.6            1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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