ChemSpider 2D Image | 6-Methoxy-5-methyl-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinoline | C12H14N2O

6-Methoxy-5-methyl-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinoline

  • Molecular FormulaC12H14N2O
  • Average mass202.252 Da
  • Monoisotopic mass202.110611 Da
  • ChemSpider ID9249602

More details:






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

6-Methoxy-5-methyl-1,3,4,5-tetrahydropyrrolo[4,3,2-de]chinolin [German] [ACD/IUPAC Name]
6-Méthoxy-5-méthyl-1,3,4,5-tétrahydropyrrolo[4,3,2-de]quinoléine [French] [ACD/IUPAC Name]
6-Methoxy-5-methyl-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinoline [ACD/IUPAC Name]
Pyrrolo[4,3,2-de]quinoline, 1,3,4,5-tetrahydro-6-methoxy-5-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 396.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.8±27.9 °C
Index of Refraction: 1.657
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.31
ACD/KOC (pH 5.5): 371.30
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.31
ACD/KOC (pH 7.4): 371.33
Polar Surface Area: 28 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 166.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  14.88
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.754E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -7.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6326
   Biowin2 (Non-Linear Model)     :   0.6768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2103
   Biowin6 (MITI Non-Linear Model):   0.0896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7480
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 10.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.4 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.9272 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4152
      Log Koc:  3.618 

 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 = 1.416 (BCF = 26.07)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.056E+006  hours   (8.566E+004 days)
    Half-Life from Model Lake : 2.243E+007  hours   (9.345E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00305         1.2          1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.192           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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