ChemSpider 2D Image | aaptamine | C13H12N2O2

aaptamine

  • Molecular FormulaC13H12N2O2
  • Average mass228.247 Da
  • Monoisotopic mass228.089874 Da
  • ChemSpider ID10190156

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

1H-Benzo[de][1,6]naphthyridine, 8,9-dimethoxy- [ACD/Index Name]
8,9-Dimethoxy-1H-benzo[de][1,6]naphthyridin [German] [ACD/IUPAC Name]
8,9-Dimethoxy-1H-benzo[de][1,6]naphthyridine [ACD/IUPAC Name]
8,9-Diméthoxy-1H-benzo[de][1,6]naphtyridine [French] [ACD/IUPAC Name]
8,9-dimethoxy-1H-benzo[de]-1,6-naphthyridine
85547-22-4 [RN]
aaptamine
FGW9D01COE
1H-Benzo(de)(1,6)naphthyridine, 8,9-dimethoxy-
8,9-Dimethoxy-1H-benzo(de)(1,6)naphthyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.2±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 7.99
    ACD/KOC (pH 5.5): 100.12
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 34.81
    ACD/KOC (pH 7.4): 436.25
    Polar Surface Area: 43 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 183.2±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) =  1.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  370.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
        Subcooled liquid VP: 4.28E-005 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):  96.4
           log Kow used: 1.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3845.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.66E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.007E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.64  (KowWin est)
      Log Kaw used:  -10.565  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.205
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6690
       Biowin2 (Non-Linear Model)     :   0.9135
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4436  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5643  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3037
       Biowin6 (MITI Non-Linear Model):   0.1008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3218
     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):  0.00571 Pa (4.28E-005 mm Hg)
      Log Koa (Koawin est  ): 12.205
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000526 
           Octanol/air (Koa) model:  0.394 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0186 
           Mackay model           :  0.0404 
           Octanol/air (Koa) model:  0.969 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 235.4992 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.545 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4479
          Log Koc:  3.651 
    
     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 = 0.561 (BCF = 3.64)
           log Kow used: 1.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.328E+009  hours   (5.534E+007 days)
        Half-Life from Model Lake : 1.449E+010  hours   (6.037E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.02  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.93  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       7.45e-006       1.01         1000       
       Water     30.1            900          1000       
       Soil      69.8            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

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