ChemSpider 2D Image | amiquinsin | C11H12N2O2

amiquinsin

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID21981

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

13425-92-8 [RN]
4-Amino-6,7-dimethoxyqunioline
4-Quinolinamine, 6,7-dimethoxy- [ACD/Index Name]
6,7-Dimethoxy-4-chinolinamin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-4-quinoléinamine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-4-quinolinamine [ACD/IUPAC Name]
6,7-Dimethoxyquinolin-4-aminato
6,7-Dimethoxyquinolin-4-amine
85HK85C137
amiquinsin [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2163 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 387.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 188.1±26.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.40
    Polar Surface Area: 57 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 167.1±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  7513
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-013  atm-m3/mole
   Group Method:   4.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6804
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.1928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 11.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.0524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.807 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1571
      Log Koc:  3.196 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.016E+006  hours   (8.401E+004 days)
    Half-Life from Model Lake : 2.199E+007  hours   (9.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00522         1.27         1000       
   Water     42.4            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1e+003 hr

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