ChemSpider 2D Image | Imazaquin | C17H17N3O3

Imazaquin

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID49446

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2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-3-quinolinecarboxylic acid [ACD/IUPAC Name]
2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)quinoline-3-carboxylic acid
2-[4-methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]- [ACD/Index Name]
5450078
81335-37-7 [RN]
8LZY7C31XA
Acide 2-(4-isopropyl-4-méthyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Imazaquin [BSI] [ISO] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37878_RIEDEL [DBID]
AC 252214 [DBID]
AIDS179823 [DBID]
AIDS-179823 [DBID]
BRN 5450078 [DBID]
C05076 [DBID]
Caswell No. 003C [DBID]
CL 252214 [DBID]
EPA Pesticide Chemical Code 128840 [DBID]
HSDB 6677 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 229.5±7.0 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) =  2.90
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Chamberlain,K et al. (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-013  (Modified Grain method)
    MP  (exp database):  221 deg C
    Subcooled liquid VP: 4.23E-011 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):  271.8
       log Kow used: 1.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  90 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); avg

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.614 mg/L
    Wat Sol (Exper. database match) =  90.00
       Exper. Ref:  TOMLIN,C (1997); avg

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.109E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (exp database)
  Log Kaw used:  -15.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8024
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6822
 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):  5.64E-009 Pa (4.23E-011 mm Hg)
  Log Koa (Koawin est  ): 17.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  532 
       Octanol/air (Koa) model:  6.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4447 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4929
      Log Koc:  3.693 

 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: 1.86 (expkow database)

 Volatilization from Water:
    Henry LC:  6.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+014  hours   (6.229E+012 days)
    Half-Life from Model Lake : 1.631E+015  hours   (6.796E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       8.09e-007       12.6         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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