ChemSpider 2D Image | 9-Methoxy-2,2-dimethyl-2H-pyrano[3,2-c]quinolin-5-ol | C15H15NO3

9-Methoxy-2,2-dimethyl-2H-pyrano[3,2-c]quinolin-5-ol

  • Molecular FormulaC15H15NO3
  • Average mass257.284 Da
  • Monoisotopic mass257.105194 Da
  • ChemSpider ID563381

More details:

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

2H-pyrano[3,2-c]quinolin-5-ol, 9-methoxy-2,2-dimethyl- [ACD/Index Name]
5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-9-methoxy-2,2-dimethyl- [ACD/Index Name]
9-Methoxy-2,2-dimethyl-2,6-dihydro-5H-pyrano[3,2-c]chinolin-5-on [German] [ACD/IUPAC Name]
9-Méthoxy-2,2-diméthyl-2,6-dihydro-5H-pyrano[3,2-c]quinoléin-5-one [French] [ACD/IUPAC Name]
9-Methoxy-2,2-dimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one [ACD/IUPAC Name]
9-Methoxy-2,2-dimethyl-2H-pyrano[3,2-c]chinolin-5-ol [German] [ACD/IUPAC Name]
9-Méthoxy-2,2-diméthyl-2H-pyrano[3,2-c]quinoléin-5-ol [French] [ACD/IUPAC Name]
9-Methoxy-2,2-dimethyl-2H-pyrano[3,2-c]quinolin-5-ol [ACD/IUPAC Name]
9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one
52617-31-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00260672 [DBID]
BIM-0015490.P001 [DBID]
CBMicro_015460 [DBID]
MLS000073264 [DBID]
NCGC00017285-01 [DBID]
SMR000001289 [DBID]
TNP00205 [DBID]
ZINC00035534 [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: 458.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 231.2±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 2.21
    ACD/KOC (pH 5.5): 12.52
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 2.21
    ACD/KOC (pH 7.4): 12.50
    Polar Surface Area: 52 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 208.8±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  246.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.658E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4358
   Biowin2 (Non-Linear Model)     :   0.2978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.1272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8173
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7729 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.82
      Log Koc:  1.913 

 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 = 1.050 (BCF = 11.23)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+008  hours   (9.295E+006 days)
    Half-Life from Model Lake : 2.434E+009  hours   (1.014E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       5.78e-005       0.422        1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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