ChemSpider 2D Image | 7-Amino-5-methyl-4,5-dihydropyrrolo[4,3,2-de]quinolin-8(3H)-one | C11H11N3O

7-Amino-5-methyl-4,5-dihydropyrrolo[4,3,2-de]quinolin-8(3H)-one

  • Molecular FormulaC11H11N3O
  • Average mass201.225 Da
  • Monoisotopic mass201.090210 Da
  • ChemSpider ID8550999

More details:

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

7-Amino-5-methyl-4,5-dihydropyrrolo[4,3,2-de]chinolin-8(3H)-on [German] [ACD/IUPAC Name]
7-Amino-5-méthyl-4,5-dihydropyrrolo[4,3,2-de]quinoléin-8(3H)-one [French] [ACD/IUPAC Name]
7-Amino-5-methyl-4,5-dihydropyrrolo[4,3,2-de]quinolin-8(3H)-one [ACD/IUPAC Name]
Pyrrolo[4,3,2-de]quinolin-8(3H)-one, 7-amino-4,5-dihydro-5-methyl- [ACD/Index Name]
146555-80-8 [RN]
933823-81-5 [RN]
Makaluvamine C

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

Density: 1.5±0.1 g/cm3
Boiling Point: 398.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.8±30.7 °C
Index of Refraction: 1.770
Molar Refractivity: 55.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 132.8±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  7694
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3496e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.751E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.1955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2319
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9200
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 9.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.00075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.0566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.1947 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498.3
      Log Koc:  2.698 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+007  hours   (5.692E+005 days)
    Half-Life from Model Lake :  1.49E+008  hours   (6.209E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000796        0.924        1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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