ChemSpider 2D Image | buquinolate | C20H27NO5

buquinolate

  • Molecular FormulaC20H27NO5
  • Average mass361.432 Da
  • Monoisotopic mass361.188934 Da
  • ChemSpider ID20350

More details:

Featured data source
The Merck Index Online

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

226-814-8 [EINECS]
3-Quinolinecarboxylic acid, 4-hydroxy-6,7-bis(2-methylpropoxy)-, ethyl ester [ACD/Index Name]
4-Hydroxy-6,7-bis(2-methylpropoxy)-3-quinolinecarboxylic Acid Ethyl Ester
4-Hydroxy-6,7-diisobutoxy-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Hydroxy-6,7-diisobutoxy-3-quinolinecarboxylic Acid Ethyl Ester
4-Hydroxy-6,7-diisobutoxyquinoline-3-carboxylic acid ethyl ester
5486-03-3 [RN]
buquinolate [INN] [USAN]
buquinolate [French] [INN]
buquinolato [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1992 [DBID]
493276 [DBID]
MFL71K7PU4 [DBID]
NSC 201116 [DBID]
1309823 [DBID]
BAS 00096558 [DBID]
Caswell No. 447AA [DBID]
CBDivE_003429 [DBID]
D03179 [DBID]
EPA Pesticide Chemical Code 444100 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 460.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 232.5±27.3 °C
Index of Refraction: 1.553
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 18.95
ACD/KOC (pH 5.5): 57.72
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 18.81
ACD/KOC (pH 7.4): 57.29
Polar Surface Area: 78 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 317.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-009  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  2.853
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0654 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 :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7866
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.1474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2217
 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):  4.87E-005 Pa (3.65E-007 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.69 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3136 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 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): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.1
      Log Koc:  2.435 

 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 = 1.406 (BCF = 25.47)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+010  hours   (4.375E+008 days)
    Half-Life from Model Lake : 1.146E+011  hours   (4.773E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.17e-006       1.08         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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