ChemSpider 2D Image | 2,2,6-Trimethyl-3,4-dihydro-2H,5H-pyrano[3,2-c]quinolin-5-one | C15H17NO2

2,2,6-Trimethyl-3,4-dihydro-2H,5H-pyrano[3,2-c]quinolin-5-one

  • Molecular FormulaC15H17NO2
  • Average mass243.301 Da
  • Monoisotopic mass243.125931 Da
  • ChemSpider ID528757

More details:

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

2,2,6-Trimethyl-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]chinolin-5-on [German] [ACD/IUPAC Name]
2,2,6-Triméthyl-2,3,4,6-tétrahydro-5H-pyrano[3,2-c]quinoléin-5-one [French] [ACD/IUPAC Name]
2,2,6-Trimethyl-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one [ACD/IUPAC Name]
2,2,6-Trimethyl-3,4-dihydro-2H,5H-pyrano[3,2-c]quinolin-5-one
5H-Pyrano[3,2-c]quinolin-5-one, 2,3,4,6-tetrahydro-2,2,6-trimethyl- [ACD/Index Name]
2,2,6-Trimethyl-2,3,4,6-tetrahydro-pyrano[3,2-c]quinolin-5-one
2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one
91421-74-8 [RN]
AC1LCX7F
AGN-PC-0JTPSU
More...

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

AE-562/12222599 [DBID]
MLS000756265 [DBID]
SMR000224797 [DBID]
ZINC00345793 [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: 346.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.5±27.9 °C
Index of Refraction: 1.601
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 147.12
ACD/KOC (pH 5.5): 1239.44
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 147.12
ACD/KOC (pH 7.4): 1239.47
Polar Surface Area: 30 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 203.0±5.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 2.53E-005 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):  318.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1880.5 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 :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3106
   Biowin2 (Non-Linear Model)     :   0.0518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2576
   Biowin6 (MITI Non-Linear Model):   0.0904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1837
 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):  0.00337 Pa (2.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000889 
       Octanol/air (Koa) model:  0.0005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0311 
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.0385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4028 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.7
      Log Koc:  2.164 

 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 = 1.020 (BCF = 10.48)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+005  hours   (1.865E+004 days)
    Half-Life from Model Lake : 4.884E+006  hours   (2.035E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00962         0.364        1000       
   Water     22.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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