ChemSpider 2D Image | 1-(2,4-Dimethoxyphenyl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline | C21H19F3N2O2

1-(2,4-Dimethoxyphenyl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline

  • Molecular FormulaC21H19F3N2O2
  • Average mass388.383 Da
  • Monoisotopic mass388.139862 Da
  • ChemSpider ID3003624

More details:

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

1-(2,4-Dimethoxyphenyl)-4-methyl-6-(trifluormethyl)-2,3-dihydro-1H-pyrrolo[3,2-c]chinolin [German] [ACD/IUPAC Name]
1-(2,4-Diméthoxyphényl)-4-méthyl-6-(trifluorométhyl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinoléine [French] [ACD/IUPAC Name]
1-(2,4-Dimethoxyphenyl)-4-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline [ACD/IUPAC Name]
1H-Pyrrolo[3,2-c]quinoline, 1-(2,4-dimethoxyphenyl)-2,3-dihydro-4-methyl-6-(trifluoromethyl)- [ACD/Index Name]
1-(2,4-dimethoxyphenyl)-4-methyl-6-(trifluoromethyl)-1H,2H,3H-pyrrolo[3,2-c]quinoline
1-(2,4-dimethoxyphenyl)-4-methyl-6-(trifluoromethyl)-2H,3H-pyrrolo[3,2-c]quinoline
3-methoxy-4-[4-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinolin-1-yl]phenyl methyl ether
860789-33-9 [RN]
MFCD03787516 [MDL number]

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

ZINC04050983 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.1±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1246.67
    ACD/KOC (pH 5.5): 5320.78
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1604.03
    ACD/KOC (pH 7.4): 6845.98
    Polar Surface Area: 35 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 298.9±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-009  (Modified Grain method)
    Subcooled liquid VP: 4.54E-007 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):  0.02252
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.927E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -8.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2101
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7422  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2280
 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):  6.05E-005 Pa (4.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.2458 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.578 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.406E+005
      Log Koc:  5.532 

 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 = 3.993 (BCF = 9847)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.57E+007  hours   (1.071E+006 days)
    Half-Life from Model Lake : 2.803E+008  hours   (1.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.000155        0.919        1000       
   Water     1.1             4.32e+003    1000       
   Soil      58.8            8.64e+003    1000       
   Sediment  40.1            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

    Click to predict properties on the Chemicalize site


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