ChemSpider 2D Image | 6-Methoxy-4-methyl-1-(2-methylphenyl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline | C20H20N2O

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

  • Molecular FormulaC20H20N2O
  • Average mass304.386 Da
  • Monoisotopic mass304.157562 Da
  • ChemSpider ID170447

More details:

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

1H-Pyrrolo[3,2-c]quinoline, 2,3-dihydro-6-methoxy-4-methyl-1-(2-methylphenyl)- [ACD/Index Name]
6-Methoxy-4-methyl-1-(2-methylphenyl)-2,3-dihydro-1H-pyrrolo[3,2-c]chinolin [German] [ACD/IUPAC Name]
6-Méthoxy-4-méthyl-1-(2-méthylphényl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinoléine [French] [ACD/IUPAC Name]
6-Methoxy-4-methyl-1-(2-methylphenyl)-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline [ACD/IUPAC Name]
122456-25-1 [RN]
1H-PYRROLO[3,2-C]QUINOLINE,2,3-DIHYDRO-6-METHOXY-4-METHYL-1-(2-METHYLPHENYL)-
6-methoxy-4-methyl-1-(2-methylphenyl)-1H,2H,3H-pyrrolo[3,2-c]quinoline
6-methoxy-4-methyl-1-(2-methylphenyl)-2H,3H-pyrrolo[3,2-c]quinoline
6-Methoxy-4-methyl-1-o-tolyl-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline
SK&F 96079

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

Skf-96079 [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: 489.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.7±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 234.00
ACD/KOC (pH 5.5): 1215.75
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.74
ACD/KOC (pH 7.4): 4061.51
Polar Surface Area: 25 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 257.7±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.1915
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -8.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.6090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9890  (months      )
   Biowin4 (Primary Survey Model) :   2.9921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0219
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7937
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  24.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.3299 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.831 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+005
      Log Koc:  5.036 

 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 = 3.611 (BCF = 4082)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+007  hours   (4.415E+005 days)
    Half-Life from Model Lake : 1.156E+008  hours   (4.816E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000553        0.661        1000       
   Water     3.72            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  38.4            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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