ChemSpider 2D Image | 11-Imino-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxamide | C23H20F3N3O2

11-Imino-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxamide

  • Molecular FormulaC23H20F3N3O2
  • Average mass427.419 Da
  • Monoisotopic mass427.150757 Da
  • ChemSpider ID20259342

More details:

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

11-Imino-N-[3-(trifluormethyl)phenyl]-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]chinolin-10-carboxamid [German] [ACD/IUPAC Name]
11-Imino-N-[3-(trifluorométhyl)phényl]-2,3,6,7-tétrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoléine-10-carboxamide [French] [ACD/IUPAC Name]
11-Imino-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxamide [ACD/IUPAC Name]
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxamide, 2,3,6,7-tetrahydro-11-imino-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-imino-N-[3-(trifluoromethyl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
901728-50-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 107.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 2860.23
ACD/KOC (pH 5.5): 8147.60
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6565.23
ACD/KOC (pH 7.4): 18701.60
Polar Surface Area: 65 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 290.1±7.0 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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-012  (Modified Grain method)
    Subcooled liquid VP: 4.63E-010 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):  0.004954
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069001 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Esters (imidic)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -12.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1379
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2829  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7370  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4507
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0809
 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):  6.17E-008 Pa (4.63E-010 mm Hg)
  Log Koa (Koawin est  ): 19.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.6 
       Octanol/air (Koa) model:  2.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4027 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.042E+006
      Log Koc:  6.018 

 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 = 4.367 (BCF = 2.33e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+011  hours   (6.499E+009 days)
    Half-Life from Model Lake : 1.702E+012  hours   (7.09E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       2.32e-005       2.59         1000       
   Water     0.772           4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  44.2            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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