ChemSpider 2D Image | 4-Methyl-6-phenoxy-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline | C25H19F3N2O2

4-Methyl-6-phenoxy-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline

  • Molecular FormulaC25H19F3N2O2
  • Average mass436.426 Da
  • Monoisotopic mass436.139862 Da
  • ChemSpider ID2941373

More details:

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

1H-Pyrrolo[3,2-c]quinoline, 2,3-dihydro-4-methyl-6-phenoxy-1-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
4-Methyl-6-phenoxy-1-[4-(trifluormethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]chinolin [German] [ACD/IUPAC Name]
4-Méthyl-6-phénoxy-1-[4-(trifluorométhoxy)phényl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoléine [French] [ACD/IUPAC Name]
4-Methyl-6-phenoxy-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline [ACD/IUPAC Name]
4-(4-methyl-6-phenoxy-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-1-yl)phenyl trifluoromethyl ether
4-methyl-6-phenoxy-1-[4-(trifluoromethoxy)phenyl]-1H,2H,3H-pyrrolo[3,2-c]quinoline
4-Methyl-6-phenoxy-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[3,2-c]quinoline
4-methyl-6-phenoxy-1-[4-(trifluoromethoxy)phenyl]-2H,3H-pyrrolo[3,2-c]quinoline
866137-72-6 [RN]
MFCD05668862 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 556.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 116.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 6901.26
    ACD/KOC (pH 5.5): 14492.15
    ACD/LogD (pH 7.4): 5.94
    ACD/BCF (pH 7.4): 19082.42
    ACD/KOC (pH 7.4): 40071.73
    Polar Surface Area: 35 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 328.4±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) =  8.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-008 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):  0.0002312
       log Kow used: 8.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.07  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3153
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6777  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1244
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4233
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  4.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.4004 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.690 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.149E+006
      Log Koc:  6.618 

 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 = 3.340 (BCF = 2186)
       log Kow used: 8.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.154E+007  hours   (3.398E+006 days)
    Half-Life from Model Lake : 8.896E+008  hours   (3.706E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00094         0.756        1000       
   Water     0.638           4.32e+003    1000       
   Soil      49              8.64e+003    1000       
   Sediment  50.4            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

    Click to predict properties on the Chemicalize site


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