ChemSpider 2D Image | 7-Methoxypyrimido[4,5-b]quinolin-2-amine | C12H10N4O

7-Methoxypyrimido[4,5-b]quinolin-2-amine

  • Molecular FormulaC12H10N4O
  • Average mass226.234 Da
  • Monoisotopic mass226.085464 Da
  • ChemSpider ID9282175

More details:

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

582334-06-3 [RN]
7-Methoxypyrimido[4,5-b]chinolin-2-amin [German] [ACD/IUPAC Name]
7-Méthoxypyrimido[4,5-b]quinoléin-2-amine [French] [ACD/IUPAC Name]
7-Methoxypyrimido[4,5-b]quinolin-2-amine [ACD/IUPAC Name]
Pyrimido[4,5-b]quinolin-2-amine, 7-methoxy- [ACD/Index Name]
7-Methoxy-pyrimido[4,5-b]quinolin-2-ylamine
MFCD11655680 [MDL number]
QA-8680

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 513.6±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±29.0 °C
    Index of Refraction: 1.757
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.81
    ACD/KOC (pH 5.5): 187.05
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.67
    ACD/KOC (pH 7.4): 201.99
    Polar Surface Area: 74 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 74.0±3.0 dyne/cm
    Molar Volume: 163.6±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.53E-006 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):  197.3
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.112E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -9.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5380
   Biowin2 (Non-Linear Model)     :   0.5343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1181
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1796
 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):  0.000604 Pa (4.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00497 
       Octanol/air (Koa) model:  0.0434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2550
      Log Koc:  3.406 

 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 = 0.290 (BCF = 1.952)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.262E+008  hours   (1.359E+007 days)
    Half-Life from Model Lake : 3.558E+009  hours   (1.483E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.05e-005       1.28         1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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