ChemSpider 2D Image | 9-Isopropyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one | C18H21NO2

9-Isopropyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID726024

More details:

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

1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 2,3,6,7-tetrahydro-9-(1-methylethyl)- [ACD/Index Name]
9-Isopropyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]chinolin-11-on [German] [ACD/IUPAC Name]
9-Isopropyl-2,3,6,7-tétrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoléin-11-one [French] [ACD/IUPAC Name]
9-Isopropyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one [ACD/IUPAC Name]
171615-15-9 [RN]
1H,?5H,?11H-?[1]?Benzopyrano[6,?7,?8-?ij]?quinolizin-?11-?one, 2,?3,?6,?7-?tetrahydro-?9-?(1-?methylethyl)?-
2,3,5,6-1H,4H-Tetrahydro-8-isopropylquinolizino-[9,9am-1-gh]coumarin
8-Isopropyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one
9-(propan-2-yl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one
9-isopropyl-2,3,6,7-tetrahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11(5H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

546232_SIAL [DBID]
BAS 00254638 [DBID]
MLS000107608 [DBID]
SMR000103575 [DBID]
ZINC00354967 [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: 494.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 185.7±19.6 °C
    Index of Refraction: 1.621
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1307.47
    ACD/KOC (pH 5.5): 4671.97
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2959.38
    ACD/KOC (pH 7.4): 10574.69
    Polar Surface Area: 30 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 232.0±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  0.8256
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6909
   Biowin2 (Non-Linear Model)     :   0.8803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0601
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2845
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  0.00473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8021 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.763 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4841
      Log Koc:  3.685 

 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 = 3.149 (BCF = 1409)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7762  hours   (323.4 days)
    Half-Life from Model Lake : 8.482E+004  hours   (3534 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0402          1.28         1000       
   Water     11.5            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  26.4            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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